MnAlP2(HO)15

High-Entropy Materials HEA

MP-ID: mp-758995 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnAlP2(HO)15

MP-ID

mp-758995

Elements

Sites

Density

2.1334

g/cm³

Volume

621.08

Å³

Cell a

7.0048

Cell b

9.5828

Cell c

10.1464

α Angle

99.29

β Angle

109.02

γ Angle

98.32

Space Group

P-1

Point Group

-1

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
9.57	9.2434	100.0	(0,1,0)
11.87	7.4573	6.0	(0,1,-1)
13.57	6.5251	1.1	(1,0,-1)
14.90	5.9445	6.1	(0,1,1)
14.96	5.9229	2.1	(1,-1,0)
16.17	5.4815	49.0	(1,-1,-1)
17.08	5.1917	45.3	(1,1,-1)
18.32	4.8426	2.3	(1,1,0)
18.98	4.6755	5.4	(0,0,2)
19.03	4.6637	1.1	(1,0,-2)
19.20	4.6217	18.7	(0,2,0)
19.27	4.6065	1.5	(1,0,1)
19.27	4.6062	2.9	(0,1,-2)
19.43	4.5674	5.2	(0,2,-1)
20.72	4.2862	14.8	(1,1,-2)
21.94	4.0512	11.6	(1,-1,-2)
22.93	3.8783	7.1	(1,-2,-1)
23.29	3.8189	5.5	(0,2,1)
23.72	3.7514	2.3	(1,1,1)
23.86	3.7286	1.1	(0,2,-2)
24.23	3.6730	1.0	(1,2,-1)
26.95	3.3088	1.6	(1,0,-3)
27.20	3.2783	12.7	(2,-1,0)
27.23	3.2746	16.9	(1,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.77686

eV/atom

Energy/atom

-6.15584

eV/atom

Energy above Hull

0.0397

eV/atom

Uncorrected Energy

-5.8037

eV/atom

Volume/atom

9.13

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0086

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.441

Element Family

Alkali-AlkEarth

Solute Fraction

0.559

Interstitial Fraction

0.059

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0961

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1132

J/mol·K

Ω Parameter

2.0154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6640

smaller = more stable mixing

VEC

2.794

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.548

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6811

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvfxt aaaegguy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758995

Reference Citation

The crystal structure and related material properties of MnAlP2(HO)15 were obtained from the Materials Project database (MP-ID: mp-758995, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MnAlP2(HO)15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00475100
_cell_length_b   9.58281328
_cell_length_c   10.14644148
_cell_angle_alpha   99.28750126
_cell_angle_beta   109.02255741
_cell_angle_gamma   98.31778580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlP2(HO)15
_chemical_formula_sum   'Mn2 Al2 P4 H30 O30'
_cell_volume   621.08179375
_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  0.32253100  0.70097300  0.04907600  1.0
  Mn  Mn1  1  0.67746900  0.29902700  0.95092400  1.0
  Al  Al2  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.50000000  0.50000000  1.0
  P  P4  1  0.73776600  0.70855100  0.35441100  1.0
  P  P5  1  0.26223400  0.29144900  0.64558900  1.0
  P  P6  1  0.90053400  0.70362100  0.74868700  1.0
  P  P7  1  0.09946600  0.29637900  0.25131300  1.0
  H  H8  1  0.90320800  0.88047800  0.54266000  1.0
  H  H9  1  0.09679200  0.11952200  0.45734000  1.0
  H  H10  1  0.68658600  0.31618000  0.44371700  1.0
  H  H11  1  0.31341400  0.68382000  0.55628300  1.0
  H  H12  1  0.98714400  0.94474100  0.80096000  1.0
  H  H13  1  0.01285600  0.05525900  0.19904000  1.0
  H  H14  1  0.21154800  0.57823400  0.24532400  1.0
  H  H15  1  0.78845200  0.42176600  0.75467600  1.0
  H  H16  1  0.26816200  0.73954000  0.30606200  1.0
  H  H17  1  0.73183800  0.26046000  0.69393800  1.0
  H  H18  1  0.26901400  0.40470200  0.91670300  1.0
  H  H19  1  0.73098600  0.59529800  0.08329700  1.0
  H  H20  1  0.15120000  0.40125600  0.02715600  1.0
  H  H21  1  0.84880000  0.59874400  0.97284400  1.0
  H  H22  1  0.50597400  0.63752500  0.84408500  1.0
  H  H23  1  0.49402600  0.36247500  0.15591500  1.0
  H  H24  1  0.28753800  0.67829800  0.77717600  1.0
  H  H25  1  0.71246200  0.32170200  0.22282400  1.0
  H  H26  1  0.45724900  0.00029200  0.21511500  1.0
  H  H27  1  0.54275100  0.99970800  0.78488500  1.0
  H  H28  1  0.33143000  0.99777800  0.05146900  1.0
  H  H29  1  0.66857000  0.00222200  0.94853100  1.0
  H  H30  1  0.76230200  0.85929900  0.13045800  1.0
  H  H31  1  0.23769800  0.14070100  0.86954200  1.0
  H  H32  1  0.89124400  0.85559100  0.02803600  1.0
  H  H33  1  0.10875600  0.14440900  0.97196500  1.0
  H  H34  1  0.48350400  0.13191100  0.44634900  1.0
  H  H35  1  0.51649600  0.86808900  0.55365100  1.0
  H  H36  1  0.68148600  0.06232600  0.45914700  1.0
  H  H37  1  0.31851400  0.93767400  0.54085300  1.0
  O  O38  1  0.64288700  0.71911700  0.19773600  1.0
  O  O39  1  0.35711300  0.28088300  0.80226400  1.0
  O  O40  1  0.90090000  0.61700600  0.37159800  1.0
  O  O41  1  0.09910000  0.38299400  0.62840200  1.0
  O  O42  1  0.57792200  0.66294600  0.42222300  1.0
  O  O43  1  0.42207800  0.33705400  0.57777700  1.0
  O  O44  1  0.68310000  0.60624500  0.69178300  1.0
  O  O45  1  0.31690000  0.39375500  0.30821700  1.0
  O  O46  1  0.03393200  0.65277600  0.66303200  1.0
  O  O47  1  0.96606800  0.34722400  0.33696800  1.0
  O  O48  1  0.00465100  0.71512000  0.91066100  1.0
  O  O49  1  0.99534900  0.28488000  0.08933900  1.0
  O  O50  1  0.85004200  0.87428400  0.43852000  1.0
  O  O51  1  0.14995800  0.12571600  0.56148000  1.0
  O  O52  1  0.72245400  0.42139600  0.47930800  1.0
  O  O53  1  0.27754600  0.57860400  0.52069200  1.0
  O  O54  1  0.87710800  0.86343000  0.72545000  1.0
  O  O55  1  0.12289200  0.13657000  0.27455000  1.0
  O  O56  1  0.19359400  0.67001300  0.21572700  1.0
  O  O57  1  0.80640600  0.32998700  0.78427300  1.0
  O  O58  1  0.26031600  0.46085400  0.00481100  1.0
  O  O59  1  0.73968400  0.53914600  0.99518900  1.0
  O  O60  1  0.41432200  0.69944500  0.86439700  1.0
  O  O61  1  0.58567800  0.30055500  0.13560300  1.0
  O  O62  1  0.38918500  0.93718400  0.11843500  1.0
  O  O63  1  0.61081500  0.06281600  0.88156500  1.0
  O  O64  1  0.83495900  0.92182200  0.08360700  1.0
  O  O65  1  0.16504100  0.07817800  0.91639300  1.0
  O  O66  1  0.57953100  0.10716100  0.39884200  1.0
  O  O67  1  0.42046900  0.89283900  0.60115800  1.0

Get direct link