Mn4(PO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-705354 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

Mn4(PO4)3

MP-ID

mp-705354

Elements

Sites

Density

3.1474

g/cm³

Volume

532.52

Å³

Cell a

9.8380

Cell b

9.8380

Cell c

9.8380

α Angle

51.13

β Angle

51.13

γ Angle

51.13

Space Group

R3c

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

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
13.89	6.3752	28.6	(1,1,0)
18.38	4.8264	64.7	(2,1,1)
20.83	4.2649	98.5	(2,2,2)
20.93	4.2453	39.2	(1,0,-1)
23.41	3.8006	90.0	(2,1,0)
25.20	3.5335	54.6	(2,0,0)
27.99	3.1876	34.0	(2,2,0)
29.69	3.0088	100.0	(3,2,1)
30.48	2.9332	8.9	(3,3,2)
32.40	2.7629	57.6	(2,0,-1)
32.98	2.7159	46.7	(2,1,-1)
35.21	2.5490	4.9	(3,1,0)
36.67	2.4510	32.0	(2,-1,-1)
36.80	2.4423	10.4	(3,2,0)
37.20	2.4168	6.4	(4,3,3)
38.09	2.3624	61.5	(4,3,2)
40.79	2.2124	1.1	(4,2,1)
42.39	2.1324	9.5	(4,4,4)
42.54	2.1251	8.1	(3,3,0)
43.07	2.1003	1.4	(4,4,2)
43.12	2.0979	17.9	(4,3,1)
43.96	2.0598	2.1	(3,1,-1)
44.57	2.0329	32.9	(2,1,-2)
45.01	2.0139	2.2	(3,0,-1)

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Energy Properties

Formation Energy/atom

-2.45311

eV/atom

Energy/atom

-8.36206

eV/atom

Energy above Hull

0.0640

eV/atom

Uncorrected Energy

-7.5770

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5633

J/mol·K

Ω Parameter

0.5752

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.675%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8027

smaller = more stable mixing

VEC

4.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.319

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8281

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.556

Family

Interstitial Alloy

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (2)

aaadrnfv aaaeczjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-705354

Reference Citation

The crystal structure and related material properties of Mn4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-705354, 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

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Raw CIF Data

# generated using pymatgen
data_Mn4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.83802556
_cell_length_b   9.83802556
_cell_length_c   9.83802543
_cell_angle_alpha   51.12758634
_cell_angle_beta   51.12758634
_cell_angle_gamma   51.12758421
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4(PO4)3
_chemical_formula_sum   'Mn8 P6 O24'
_cell_volume   532.52185608
_cell_formula_units_Z   2
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  0.71125500  0.71125500  0.71125500  1.0
  Mn  Mn1  1  0.21125500  0.21125500  0.21125500  1.0
  Mn  Mn2  1  0.19342900  0.53673600  0.73295300  1.0
  Mn  Mn3  1  0.23295300  0.03673600  0.69342900  1.0
  Mn  Mn4  1  0.69342900  0.23295300  0.03673600  1.0
  Mn  Mn5  1  0.03673600  0.69342900  0.23295300  1.0
  Mn  Mn6  1  0.73295300  0.19342900  0.53673600  1.0
  Mn  Mn7  1  0.53673600  0.73295300  0.19342900  1.0
  P  P8  1  0.82970200  0.42010500  0.09577100  1.0
  P  P9  1  0.32970200  0.59577100  0.92010500  1.0
  P  P10  1  0.59577100  0.92010500  0.32970200  1.0
  P  P11  1  0.09577100  0.82970200  0.42010500  1.0
  P  P12  1  0.92010500  0.32970200  0.59577100  1.0
  P  P13  1  0.42010500  0.09577100  0.82970200  1.0
  O  O14  1  0.01939500  0.03445800  0.40224500  1.0
  O  O15  1  0.93358700  0.21157900  0.79438300  1.0
  O  O16  1  0.26176700  0.10856400  0.82570800  1.0
  O  O17  1  0.10856300  0.82570800  0.26176700  1.0
  O  O18  1  0.40224500  0.01939500  0.03445800  1.0
  O  O19  1  0.76176700  0.32570800  0.60856300  1.0
  O  O20  1  0.53445800  0.51939500  0.90224500  1.0
  O  O21  1  0.71157900  0.43358700  0.29438300  1.0
  O  O22  1  0.12075700  0.21463600  0.47910600  1.0
  O  O23  1  0.79438300  0.93358700  0.21157900  1.0
  O  O24  1  0.32570800  0.60856300  0.76176700  1.0
  O  O25  1  0.03445800  0.40224500  0.01939500  1.0
  O  O26  1  0.47910600  0.12075700  0.21463600  1.0
  O  O27  1  0.21463600  0.47910600  0.12075700  1.0
  O  O28  1  0.62075700  0.97910600  0.71463600  1.0
  O  O29  1  0.97910600  0.71463600  0.62075700  1.0
  O  O30  1  0.71463600  0.62075700  0.97910600  1.0
  O  O31  1  0.21157900  0.79438300  0.93358700  1.0
  O  O32  1  0.82570800  0.26176700  0.10856300  1.0
  O  O33  1  0.51939500  0.90224500  0.53445800  1.0
  O  O34  1  0.43358700  0.29438300  0.71157900  1.0
  O  O35  1  0.90224500  0.53445800  0.51939500  1.0
  O  O36  1  0.29438300  0.71157900  0.43358700  1.0
  O  O37  1  0.60856300  0.76176700  0.32570800  1.0

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