MgFeSiO5

High-Entropy Materials HEA

MP-ID: mp-1046688 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

MgFeSiO5

MP-ID

mp-1046688

Elements

Sites

Density

3.6101

g/cm³

Volume

173.16

Å³

Cell a

5.3429

Cell b

5.3429

Cell c

6.9296

α Angle

75.20

β Angle

75.20

γ Angle

105.23

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
18.34	4.8375	46.9	(1,0,0)
18.89	4.6983	1.4	(1,0,1)
20.93	4.2453	13.9	(1,-1,0)
25.31	3.5183	4.1	(1,-1,1)
26.86	3.3193	7.0	(1,0,-1)
28.00	3.1867	100.0	(1,0,2)
30.37	2.9431	58.6	(1,1,0)
34.84	2.5754	5.3	(2,0,1)
35.18	2.5507	45.4	(2,-1,0)
35.54	2.5263	50.6	(1,-1,2)
37.17	2.4187	1.1	(2,0,0)
38.32	2.3492	2.7	(2,0,2)
39.21	2.2978	5.3	(1,0,-2)
40.52	2.2264	12.7	(2,-1,-1)
40.57	2.2236	6.1	(1,0,3)
42.59	2.1227	7.6	(2,-2,0)
43.47	2.0818	5.3	(2,1,1)
44.23	2.0479	21.0	(2,1,2)
45.08	2.0111	4.5	(2,-2,1)
46.51	1.9527	3.2	(2,0,3)
47.56	1.9117	12.4	(2,1,0)
51.98	1.7591	15.9	(2,-2,2)
53.29	1.7190	11.3	(1,1,4)
54.07	1.6960	13.7	(3,-1,2)

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Energy Properties

Formation Energy/atom

-2.40853

eV/atom

Energy/atom

-7.44173

eV/atom

Energy above Hull

0.1443

eV/atom

Uncorrected Energy

-6.7304

eV/atom

Volume/atom

10.82

Å³

c/a Ratio

1.2970

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046200

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

1.6433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.937%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8672

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachojy aaaeabpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046688

Reference Citation

The crystal structure and related material properties of MgFeSiO5 were obtained from the Materials Project database (MP-ID: mp-1046688, 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_MgFeSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34287565
_cell_length_b   5.34287565
_cell_length_c   6.92963265
_cell_angle_alpha   75.20394037
_cell_angle_beta   75.20394037
_cell_angle_gamma   105.22968353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeSiO5
_chemical_formula_sum   'Mg2 Fe2 Si2 O10'
_cell_volume   173.16405292
_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  0.83065300  0.16934700  0.75000000  1.0
  Mg  Mg1  1  0.16934700  0.83065300  0.25000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si4  1  0.17435700  0.82564300  0.75000000  1.0
  Si  Si5  1  0.82564300  0.17435700  0.25000000  1.0
  O  O6  1  0.39498100  0.83012500  0.87475600  1.0
  O  O7  1  0.16987500  0.60501900  0.62524400  1.0
  O  O8  1  0.60501900  0.16987500  0.12524400  1.0
  O  O9  1  0.83012500  0.39498100  0.37475600  1.0
  O  O10  1  0.78009900  0.86391300  0.41089300  1.0
  O  O11  1  0.13608700  0.21990100  0.08910700  1.0
  O  O12  1  0.21990100  0.13608700  0.58910700  1.0
  O  O13  1  0.86391300  0.78009900  0.91089300  1.0
  O  O14  1  0.41488900  0.58511100  0.25000000  1.0
  O  O15  1  0.58511100  0.41488900  0.75000000  1.0

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