MnPHO5

High-Entropy Materials HEA

MP-ID: mp-805339 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnPHO5

MP-ID

mp-805339

Elements

Sites

Density

3.3270

g/cm³

Volume

166.62

Å³

Cell a

5.0974

Cell b

5.1905

Cell c

7.1918

α Angle

109.53

β Angle

106.24

γ Angle

97.73

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.93	6.3554	2.9	(0,0,1)
18.48	4.8007	44.7	(0,1,-1)
18.74	4.7362	89.3	(1,0,0)
18.75	4.7339	99.7	(0,1,0)
19.09	4.6501	49.3	(1,0,-1)
22.97	3.8713	51.4	(1,-1,0)
26.53	3.3599	45.6	(1,-1,1)
27.11	3.2892	39.1	(1,0,1)
27.40	3.2551	38.5	(1,-1,-1)
27.55	3.2381	38.9	(0,1,1)
27.85	3.2038	2.6	(1,0,-2)
28.08	3.1777	4.7	(0,0,2)
29.98	2.9808	94.2	(1,1,-2)
34.90	2.5711	18.3	(0,2,-1)
35.56	2.5246	13.1	(2,0,-1)
35.92	2.5003	34.4	(1,-1,2)
37.24	2.4144	27.0	(1,-1,-2)
37.47	2.4003	33.3	(0,2,-2)
37.51	2.3974	2.0	(1,-2,1)
37.96	2.3703	8.6	(2,-1,0)
37.97	2.3695	33.8	(1,-2,0)
38.00	2.3681	100.0	(2,0,0)
38.02	2.3669	45.6	(0,2,0)
38.46	2.3405	3.8	(2,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.90810

eV/atom

Energy/atom

-4.43096

eV/atom

Energy above Hull

2.9989

eV/atom

Uncorrected Energy

-4.1218

eV/atom

Volume/atom

10.41

Å³

c/a Ratio

1.4109

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9843

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.035920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.9480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7309

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtvip aaabwbyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-805339

Reference Citation

The crystal structure and related material properties of MnPHO5 were obtained from the Materials Project database (MP-ID: mp-805339, 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

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_MnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09742800
_cell_length_b   5.19049230
_cell_length_c   7.19182568
_cell_angle_alpha   109.53371481
_cell_angle_beta   106.23518401
_cell_angle_gamma   97.73310358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPHO5
_chemical_formula_sum   'Mn2 P2 H2 O10'
_cell_volume   166.62201156
_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  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.09218400  0.41764500  0.23135500  1.0
  P  P3  1  0.90781600  0.58235500  0.76864500  1.0
  H  H4  1  0.31259200  0.62852500  0.33716700  1.0
  H  H5  1  0.68740800  0.37147500  0.66283300  1.0
  O  O6  1  0.41116300  0.22448600  0.72747400  1.0
  O  O7  1  0.88891400  0.41400400  0.39106600  1.0
  O  O8  1  0.04528100  0.00464400  0.65704200  1.0
  O  O9  1  0.56877200  0.70595600  0.06562000  1.0
  O  O10  1  0.98207200  0.54824500  0.12501800  1.0
  O  O11  1  0.01792800  0.45175500  0.87498200  1.0
  O  O12  1  0.43122800  0.29404400  0.93438000  1.0
  O  O13  1  0.95471900  0.99535600  0.34295800  1.0
  O  O14  1  0.11108600  0.58599600  0.60893400  1.0
  O  O15  1  0.58883700  0.77551400  0.27252600  1.0

Get direct link