MgCr2(PO5)2

High-Entropy Materials HEA

MP-ID: mp-1044073 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

MgCr2(PO5)2

MP-ID

mp-1044073

Elements

Sites

Density

3.6267

g/cm³

Volume

320.73

Å³

Cell a

6.6873

Cell b

6.6876

Cell c

8.7049

α Angle

102.68

β Angle

102.71

γ Angle

115.35

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

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
15.69	5.6485	37.8	(1,0,-1)
15.69	5.6480	37.7	(0,1,0)
15.69	5.6478	37.6	(0,1,-1)
15.69	5.6469	37.3	(1,0,0)
19.28	4.6042	44.5	(1,-1,-1)
19.29	4.6024	45.0	(1,-1,1)
22.33	3.9815	17.4	(1,0,-2)
22.33	3.9808	17.4	(0,1,1)
22.33	3.9806	17.4	(0,1,-2)
22.34	3.9798	17.5	(1,0,1)
22.41	3.9679	55.9	(0,0,2)
27.34	3.2623	59.2	(2,-1,-1)
27.34	3.2623	59.0	(1,-2,0)
27.34	3.2619	59.3	(1,-2,1)
27.34	3.2617	59.0	(2,-1,0)
27.35	3.2604	37.6	(1,1,-2)
27.36	3.2599	37.8	(1,1,0)
29.56	3.0218	74.0	(0,2,-1)
29.56	3.0216	73.9	(2,0,-1)
31.67	2.8256	1.4	(2,-2,0)
31.68	2.8243	59.6	(2,0,-2)
31.68	2.8240	59.5	(0,2,0)
31.69	2.8239	59.5	(0,2,-2)
31.69	2.8235	59.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.45387

eV/atom

Energy/atom

-7.87034

eV/atom

Energy above Hull

0.0925

eV/atom

Uncorrected Energy

-7.1458

eV/atom

Volume/atom

10.69

Å³

c/a Ratio

1.3017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9986

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.133

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9882

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2155

J/mol·K

Ω Parameter

1.4517

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.520%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7970

smaller = more stable mixing

VEC

4.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkph aaadyvbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044073

Reference Citation

The crystal structure and related material properties of MgCr2(PO5)2 were obtained from the Materials Project database (MP-ID: mp-1044073, 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

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Raw CIF Data

# generated using pymatgen
data_MgCr2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68734087
_cell_length_b   6.68760495
_cell_length_c   8.70493957
_cell_angle_alpha   102.67526247
_cell_angle_beta   102.71344529
_cell_angle_gamma   115.35291494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2(PO5)2
_chemical_formula_sum   'Mg2 Cr4 P4 O20'
_cell_volume   320.72574800
_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
  Mg  Mg0  1  0.49335600  0.99336800  0.50000900  1.0
  Mg  Mg1  1  0.24331900  0.24332300  0.99998600  1.0
  Cr  Cr2  1  0.87095900  0.61967500  0.25050900  1.0
  Cr  Cr3  1  0.36923400  0.62049800  0.74951400  1.0
  Cr  Cr4  1  0.87046600  0.11922200  0.24951300  1.0
  Cr  Cr5  1  0.86972900  0.62093700  0.75048300  1.0
  P  P6  1  0.03674400  0.03762500  0.58457900  1.0
  P  P7  1  0.70226800  0.20315100  0.91543000  1.0
  P  P8  1  0.45310600  0.45220900  0.41544900  1.0
  P  P9  1  0.28763300  0.78678500  0.08454400  1.0
  O  O10  1  0.57815100  0.55371000  0.29920100  1.0
  O  O11  1  0.66396500  0.66675900  0.84071400  1.0
  O  O12  1  0.31061500  0.58833900  0.96974200  1.0
  O  O13  1  0.80363900  0.32806000  0.79919200  1.0
  O  O14  1  0.21326300  0.23520900  0.29578300  1.0
  O  O15  1  0.42706000  0.64916100  0.52926000  1.0
  O  O16  1  0.07515600  0.57597000  0.65926700  1.0
  O  O17  1  0.82597100  0.82392600  0.15919500  1.0
  O  O18  1  0.91676000  0.41515800  0.34080800  1.0
  O  O19  1  0.16746700  0.68937400  0.20421700  1.0
  O  O20  1  0.25453900  0.27903300  0.70081300  1.0
  O  O21  1  0.48511600  0.96318400  0.79576600  1.0
  O  O22  1  0.93945600  0.91755500  0.70421500  1.0
  O  O23  1  0.14782100  0.86993100  0.97074100  1.0
  O  O24  1  0.11995300  0.89783700  0.47077100  1.0
  O  O25  1  0.89920200  0.17705700  0.02926600  1.0
  O  O26  1  0.83828800  0.06066600  0.46975300  1.0
  O  O27  1  0.61853200  0.34084300  0.03022200  1.0
  O  O28  1  0.52895500  0.00448200  0.20081500  1.0
  O  O29  1  0.59088000  0.36855500  0.53024300  1.0

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