MgFe2(PO5)2

High-Entropy Materials HEA

MP-ID: mp-1044012 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

MgFe2(PO5)2

MP-ID

mp-1044012

Elements

Sites

Density

3.6440

g/cm³

Volume

326.22

Å³

Cell a

9.9401

Cell b

8.9562

Cell c

6.6194

α Angle

77.72

β Angle

61.69

γ Angle

40.59

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
15.74	5.6315	38.6	(1,0,0)
19.21	4.6206	18.7	(0,1,-1)
21.62	4.1110	14.6	(2,2,0)
21.97	4.0450	18.5	(1,1,-1)
27.36	3.2603	13.4	(1,2,1)
27.58	3.2338	51.4	(2,0,1)
29.81	2.9970	27.6	(1,1,2)
31.02	2.8833	100.0	(2,2,-1)
31.66	2.8261	66.0	(0,2,-1)
31.78	2.8158	54.6	(2,0,0)
36.52	2.4605	2.5	(2,3,-1)
37.12	2.4218	21.5	(1,1,-2)
38.99	2.3103	4.2	(0,2,-2)
39.28	2.2935	1.3	(1,2,2)
41.63	2.1697	8.3	(3,4,1)
42.37	2.1335	3.8	(2,3,2)
42.62	2.1211	4.9	(1,0,3)
42.62	2.1211	1.6	(3,0,1)
42.78	2.1138	9.1	(3,0,2)
44.06	2.0555	12.4	(4,4,0)
44.81	2.0225	29.1	(2,2,-2)
45.67	1.9865	16.9	(1,-1,3)
45.75	1.9834	4.0	(1,1,3)
47.52	1.9134	4.5	(2,3,-2)

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Energy Properties

Formation Energy/atom

-2.15021

eV/atom

Energy/atom

-7.40895

eV/atom

Energy above Hull

0.1771

eV/atom

Uncorrected Energy

-6.6502

eV/atom

Volume/atom

10.87

Å³

c/a Ratio

0.6659

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049050

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

0.6336

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7632

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkmx aaadzfkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044012

Reference Citation

The crystal structure and related material properties of MgFe2(PO5)2 were obtained from the Materials Project database (MP-ID: mp-1044012, 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_MgFe2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94008112
_cell_length_b   8.95618678
_cell_length_c   6.61941958
_cell_angle_alpha   77.71687710
_cell_angle_beta   61.68964240
_cell_angle_gamma   40.59348049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2(PO5)2
_chemical_formula_sum   'Mg2 Fe4 P4 O20'
_cell_volume   326.22130375
_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  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.62500000  0.62500000  0.12500000  1.0
  Fe  Fe3  1  0.62500000  0.12500000  0.62500000  1.0
  Fe  Fe4  1  0.62500000  0.62500000  0.62500000  1.0
  Fe  Fe5  1  0.12500000  0.62500000  0.62500000  1.0
  P  P6  1  0.79242400  0.79242400  0.20757600  1.0
  P  P7  1  0.45757600  0.45757600  0.04242400  1.0
  P  P8  1  0.20757600  0.20757600  0.79242400  1.0
  P  P9  1  0.04242400  0.04242400  0.45757600  1.0
  O  O10  1  0.96306000  0.33792200  0.00639600  1.0
  O  O11  1  0.42122400  0.42122400  0.57877600  1.0
  O  O12  1  0.91110200  0.06326100  0.36653900  1.0
  O  O13  1  0.24360400  0.55737900  0.28694000  1.0
  O  O14  1  0.33792200  0.96306000  0.69262100  1.0
  O  O15  1  0.33889800  0.18673900  0.88346100  1.0
  O  O16  1  0.82877600  0.82877600  0.67122400  1.0
  O  O17  1  0.57877600  0.57877600  0.42122400  1.0
  O  O18  1  0.67122400  0.67122400  0.82877600  1.0
  O  O19  1  0.28694000  0.91207800  0.24360400  1.0
  O  O20  1  0.69262100  0.00639600  0.33792200  1.0
  O  O21  1  0.55737900  0.24360400  0.91207800  1.0
  O  O22  1  0.00639600  0.69262100  0.96306000  1.0
  O  O23  1  0.06326100  0.91110200  0.65909800  1.0
  O  O24  1  0.59090200  0.88346100  0.18673900  1.0
  O  O25  1  0.36653900  0.65909800  0.91110200  1.0
  O  O26  1  0.88346100  0.59090200  0.33889800  1.0
  O  O27  1  0.65909800  0.36653900  0.06326100  1.0
  O  O28  1  0.91207800  0.28694000  0.55737900  1.0
  O  O29  1  0.18673900  0.33889800  0.59090200  1.0

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