MgPHO9

High-Entropy Materials HEA

MP-ID: mp-632723 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgPHO9

MP-ID

mp-632723

Elements

Sites

Density

2.1220

g/cm³

Volume

156.73

Å³

Cell a

5.3386

Cell b

5.3826

Cell c

5.4695

α Angle

92.10

β Angle

92.56

γ Angle

92.65

Space Group

Point Group

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
16.23	5.4599	10.2	(0,0,1)
16.50	5.3728	8.8	(0,1,0)
16.64	5.3271	11.8	(1,0,0)
22.77	3.9061	19.4	(0,1,-1)
22.77	3.9047	20.1	(1,0,-1)
22.94	3.8770	18.9	(1,-1,0)
23.68	3.7574	40.9	(0,1,1)
23.87	3.7273	40.7	(1,0,1)
24.08	3.6953	38.9	(1,1,0)
28.15	3.1699	29.7	(1,-1,-1)
28.31	3.1525	30.2	(1,-1,1)
28.36	3.1476	28.7	(1,1,-1)
29.99	2.9799	79.8	(1,1,1)
32.81	2.7300	100.0	(0,0,2)
33.35	2.6864	98.6	(0,2,0)
33.65	2.6635	96.5	(2,0,0)
36.27	2.4767	6.2	(1,0,-2)
36.33	2.4729	2.7	(0,1,-2)
36.71	2.4484	6.3	(0,2,-1)
36.74	2.4463	2.5	(1,-2,0)
36.85	2.4390	3.0	(2,0,-1)
36.94	2.4333	5.8	(2,-1,0)
37.53	2.3966	8.5	(0,1,2)
37.72	2.3849	1.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.68227

eV/atom

Energy/atom

-5.26334

eV/atom

Energy above Hull

0.8441

eV/atom

Uncorrected Energy

-5.1426

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

1.0245

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8370

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9587

J/mol·K

Ω Parameter

0.5591

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.611%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6987

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.812

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6038

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacehcx aaadsrnn aaaefljn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632723

Reference Citation

The crystal structure and related material properties of MgPHO9 were obtained from the Materials Project database (MP-ID: mp-632723, 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…

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Raw CIF Data

# generated using pymatgen
data_MgPHO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33855700
_cell_length_b   5.38262971
_cell_length_c   5.46951587
_cell_angle_alpha   92.09951433
_cell_angle_beta   92.56239068
_cell_angle_gamma   92.65196635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPHO9
_chemical_formula_sum   'Mg1 P1 H1 O9'
_cell_volume   156.72582645
_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
  Mg  Mg0  1  0.97982100  0.98256100  0.98172600  1.0
  P  P1  1  0.52275300  0.51967700  0.51960800  1.0
  H  H2  1  0.36117900  0.36257100  0.36499900  1.0
  O  O3  1  0.45557500  0.78967700  0.48157700  1.0
  O  O4  1  0.48309800  0.45311400  0.78618500  1.0
  O  O5  1  0.79405100  0.47581300  0.45401600  1.0
  O  O6  1  0.03890700  0.39186100  0.95496500  1.0
  O  O7  1  0.95898900  0.04007300  0.38900500  1.0
  O  O8  1  0.38935400  0.95845700  0.04076700  1.0
  O  O9  1  0.57159000  0.02805700  0.91315600  1.0
  O  O10  1  0.91517200  0.57161400  0.03291400  1.0
  O  O11  1  0.02051200  0.91752400  0.57208100  1.0

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