Mn7Cu(PO4)12

High-Entropy Materials HEA

MP-ID: mp-1176532 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn7Cu(PO4)12

MP-ID

mp-1176532

Elements

Sites

Density

3.0542

g/cm³

Volume

863.27

Å³

Cell a

8.5141

Cell b

8.5334

Cell c

11.8819

α Angle

90.04

β Angle

90.02

γ Angle

90.09

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.91	5.9410	18.2	(0,0,2)
16.48	5.3792	20.0	(1,-1,1)
16.48	5.3781	17.7	(1,-1,-1)
16.50	5.3732	21.1	(1,1,-1)
16.51	5.3703	17.3	(1,1,1)
20.82	4.2667	100.0	(0,2,0)
20.87	4.2570	66.7	(2,0,0)
20.99	4.2333	92.2	(1,-1,2)
20.99	4.2322	94.0	(1,-1,-2)
21.00	4.2308	93.2	(1,1,-2)
21.01	4.2279	95.9	(1,1,2)
22.13	4.0165	9.6	(0,2,-1)
22.14	4.0148	7.8	(0,2,1)
23.34	3.8118	62.5	(2,-1,0)
23.37	3.8069	56.9	(2,1,0)
24.49	3.6346	24.1	(1,-2,1)
24.50	3.6336	26.1	(1,-2,-1)
24.52	3.6306	29.0	(1,2,-1)
24.53	3.6296	23.5	(2,-1,1)
24.53	3.6296	26.1	(2,-1,-1)
24.53	3.6291	26.1	(1,2,1)
24.55	3.6259	25.1	(2,1,-1)
24.56	3.6248	22.0	(2,1,1)
24.79	3.5915	91.0	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.12649

eV/atom

Energy/atom

-7.57827

eV/atom

Energy above Hull

0.0890

eV/atom

Uncorrected Energy

-6.9216

eV/atom

Volume/atom

12.70

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0017

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8481

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0508

J/mol·K

Ω Parameter

0.6311

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6976

smaller = more stable mixing

VEC

4.588

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedvjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1176532

Reference Citation

The crystal structure and related material properties of Mn7Cu(PO4)12 were obtained from the Materials Project database (MP-ID: mp-1176532, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mn7Cu(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51408089
_cell_length_b   8.53339226
_cell_length_c   11.88193376
_cell_angle_alpha   90.03754151
_cell_angle_beta   90.01674498
_cell_angle_gamma   90.09285376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Cu(PO4)12
_chemical_formula_sum   'Mn7 Cu1 P12 O48'
_cell_volume   863.26856386
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.25017200  0.96576600  0.61688600  1.0
  Mn  Mn1  1  0.25106100  0.53567800  0.38163900  1.0
  Mn  Mn2  1  0.24937700  0.03493600  0.11722200  1.0
  Mn  Mn3  1  0.25074300  0.46385100  0.88426800  1.0
  Mn  Mn4  1  0.75082300  0.53529400  0.11757400  1.0
  Mn  Mn5  1  0.74971100  0.96479600  0.88342800  1.0
  Mn  Mn6  1  0.74866500  0.03564600  0.38232900  1.0
  Cu  Cu7  1  0.74909800  0.46180700  0.61613100  1.0
  P  P8  1  0.10673700  0.39160800  0.14592200  1.0
  P  P9  1  0.10644600  0.10838400  0.85445800  1.0
  P  P10  1  0.39079200  0.60987600  0.64593000  1.0
  P  P11  1  0.39295500  0.89235900  0.35398600  1.0
  P  P12  1  0.60770500  0.10496600  0.64667400  1.0
  P  P13  1  0.60550800  0.39030400  0.35260100  1.0
  P  P14  1  0.89380000  0.60953300  0.85616400  1.0
  P  P15  1  0.89312000  0.89160600  0.14591100  1.0
  P  P16  1  0.03914300  0.24904300  0.49888400  1.0
  P  P17  1  0.46260300  0.74989400  0.00027500  1.0
  P  P18  1  0.53743100  0.24985800  0.00002700  1.0
  P  P19  1  0.96418200  0.75135200  0.49885000  1.0
  O  O20  1  0.06007500  0.64276800  0.42241100  1.0
  O  O21  1  0.06002400  0.86041200  0.57561600  1.0
  O  O22  1  0.07467800  0.90034900  0.15855000  1.0
  O  O23  1  0.07497400  0.59844600  0.84043000  1.0
  O  O24  1  0.15071400  0.15838800  0.57888000  1.0
  O  O25  1  0.14625900  0.34222000  0.41752900  1.0
  O  O26  1  0.15736700  0.43888700  0.02694800  1.0
  O  O27  1  0.15823900  0.06099700  0.97266300  1.0
  O  O28  1  0.15237600  0.22224900  0.17579900  1.0
  O  O29  1  0.15276700  0.27784700  0.82428900  1.0
  O  O30  1  0.18187900  0.51256600  0.22724400  1.0
  O  O31  1  0.17923000  0.98867700  0.77141500  1.0
  O  O32  1  0.31928100  0.01232900  0.27187900  1.0
  O  O33  1  0.31973900  0.48771600  0.72831400  1.0
  O  O34  1  0.34315500  0.77855600  0.67629200  1.0
  O  O35  1  0.34779100  0.72244100  0.32359600  1.0
  O  O36  1  0.34098400  0.56152500  0.52741500  1.0
  O  O37  1  0.34131100  0.93823500  0.47274700  1.0
  O  O38  1  0.35382200  0.84166300  0.08107500  1.0
  O  O39  1  0.35312600  0.65864000  0.91897800  1.0
  O  O40  1  0.42619900  0.09567000  0.65958200  1.0
  O  O41  1  0.42338500  0.39833900  0.33916300  1.0
  O  O42  1  0.44086400  0.14192800  0.07685500  1.0
  O  O43  1  0.44139300  0.35860700  0.92299300  1.0
  O  O44  1  0.55918400  0.64157300  0.07651200  1.0
  O  O45  1  0.55848800  0.85856200  0.92311400  1.0
  O  O46  1  0.57106000  0.60396500  0.66316100  1.0
  O  O47  1  0.57471400  0.89983800  0.34227500  1.0
  O  O48  1  0.64691800  0.34158800  0.08043800  1.0
  O  O49  1  0.64578000  0.15806200  0.91881400  1.0
  O  O50  1  0.65927700  0.06199600  0.52739500  1.0
  O  O51  1  0.65311400  0.44272400  0.46954200  1.0
  O  O52  1  0.65172700  0.22122900  0.32198200  1.0
  O  O53  1  0.65106400  0.27266700  0.68108400  1.0
  O  O54  1  0.67564300  0.51196500  0.26941700  1.0
  O  O55  1  0.68138900  0.98336700  0.72801000  1.0
  O  O56  1  0.81989900  0.01198900  0.22828700  1.0
  O  O57  1  0.82164000  0.48632800  0.77621600  1.0
  O  O58  1  0.84765000  0.72219200  0.17671300  1.0
  O  O59  1  0.84922200  0.77852000  0.82521100  1.0
  O  O60  1  0.84341900  0.56460100  0.97504100  1.0
  O  O61  1  0.84132600  0.93864100  0.02751500  1.0
  O  O62  1  0.85448000  0.66381700  0.58076600  1.0
  O  O63  1  0.85399300  0.84157100  0.41795300  1.0
  O  O64  1  0.92486000  0.09956000  0.84116600  1.0
  O  O65  1  0.92536300  0.40041400  0.15876200  1.0
  O  O66  1  0.94136900  0.14104200  0.42280700  1.0
  O  O67  1  0.94872000  0.35778400  0.57799200  1.0

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