MgFeRh2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865187 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MgFeRh2

MP-ID

mp-865187

Elements

Sites

Density

8.5530

g/cm³

Volume

55.52

Å³

Cell a

4.2820

Cell b

4.2820

Cell c

4.2820

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
25.48	3.4963	1.7	(1,1,1)
25.48	3.4963	5.1	(1,0,0)
29.50	3.0279	49.0	(1,1,0)
42.21	2.1410	100.0	(2,1,1)
42.21	2.1410	100.0	(1,0,-1)
52.33	1.7481	3.3	(2,2,2)
52.33	1.7481	10.0	(2,0,0)
61.22	1.5139	10.7	(2,2,0)
61.22	1.5139	21.3	(2,0,2)
69.41	1.3541	8.7	(3,2,1)
69.41	1.3541	8.7	(2,1,-1)
77.17	1.2361	5.3	(3,3,2)
77.17	1.2361	10.5	(3,2,3)
77.17	1.2361	10.5	(3,1,0)
77.17	1.2361	21.1	(3,0,1)
77.17	1.2361	5.3	(1,1,-2)
77.17	1.2361	10.5	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.29181

eV/atom

Energy/atom

-6.49909

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1046

eV/atom

Volume/atom

13.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3989

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.079230

μB/Å³

Elastic Properties

K_VRH

154.144

GPa

G_VRH

73.504

GPa

Young's Modulus E

190.269

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.097

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.408

Lame λ

105.141

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.5576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3998

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.934

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachwqs aaaemahd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865187

Reference Citation

The crystal structure and related material properties of MgFeRh2 were obtained from the Materials Project database (MP-ID: mp-865187, 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_MgFeRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28203524
_cell_length_b   4.28203526
_cell_length_c   4.28203496
_cell_angle_alpha   59.99995024
_cell_angle_beta   59.99995062
_cell_angle_gamma   59.99994357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeRh2
_chemical_formula_sum   'Mg1 Fe1 Rh2'
_cell_volume   55.51817431
_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  0.75000083  0.75000075  0.75000076  1.0
  Fe  Fe1  1  0.24999961  0.25000019  0.25000019  1.0
  Rh  Rh2  1  0.00000076  0.00000052  0.00000050  1.0
  Rh  Rh3  1  0.49999880  0.49999855  0.49999855  1.0

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