Mg14CrFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027877 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrFe

MP-ID

mp-1027877

Elements

Sites

Density

2.2868

g/cm³

Volume

325.40

Å³

Cell a

6.2326

Cell b

6.0809

Cell c

9.8354

α Angle

90.00

β Angle

90.00

γ Angle

119.20

Space Group

Amm2

Point Group

mm2

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
8.99	9.8354	35.2	(0,0,1)
16.29	5.4407	8.5	(1,0,0)
18.04	4.9177	5.0	(0,0,2)
18.64	4.7608	9.5	(1,0,1)
24.40	3.6483	2.7	(1,0,2)
29.38	3.0404	1.3	(1,-2,0)
30.78	2.9048	1.6	(1,-2,1)
31.87	2.8081	1.7	(1,0,3)
32.93	2.7204	12.4	(2,0,0)
33.77	2.6541	28.1	(2,-2,0)
34.20	2.6219	1.1	(2,0,1)
34.69	2.5861	1.4	(1,-2,2)
35.02	2.5625	2.6	(2,-2,1)
36.54	2.4588	37.2	(0,0,4)
37.79	2.3804	55.7	(2,0,2)
38.55	2.3357	100.0	(2,-2,2)
40.25	2.2407	1.4	(1,0,4)
40.46	2.2293	2.1	(1,-2,3)
43.21	2.0935	2.6	(2,0,3)
43.89	2.0629	4.4	(2,-2,3)
45.69	1.9856	1.9	(3,-2,1)
46.15	1.9671	2.2	(0,0,5)
48.57	1.8743	2.3	(3,-2,2)
49.26	1.8499	1.2	(1,0,5)

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Energy Properties

Formation Energy/atom

0.26362

eV/atom

Energy/atom

-2.29573

eV/atom

Energy above Hull

0.2636

eV/atom

Uncorrected Energy

-2.2957

eV/atom

Volume/atom

20.34

Å³

c/a Ratio

1.5781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0438

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

2.9338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1470

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.388

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027877

Reference Citation

The crystal structure and related material properties of Mg14CrFe were obtained from the Materials Project database (MP-ID: mp-1027877, 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_Mg14CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23261594
_cell_length_b   6.08087850
_cell_length_c   9.83537558
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.19787088
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrFe
_chemical_formula_sum   'Mg14 Cr1 Fe1'
_cell_volume   325.39594597
_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  0.16890839  0.33445369  0.62500000  1.0
  Mg  Mg1  1  0.17009072  0.83504486  0.62500000  1.0
  Mg  Mg2  1  0.67406540  0.33911008  0.12500000  1.0
  Mg  Mg3  1  0.66350998  0.33119339  0.62500000  1.0
  Mg  Mg4  1  0.67406540  0.83495432  0.12500000  1.0
  Mg  Mg5  1  0.66350998  0.83231559  0.62500000  1.0
  Mg  Mg6  1  0.32254071  0.16239196  0.35153399  1.0
  Mg  Mg7  1  0.32254071  0.16239196  0.89846601  1.0
  Mg  Mg8  1  0.32254071  0.66014975  0.35153399  1.0
  Mg  Mg9  1  0.32254071  0.66014975  0.89846601  1.0
  Mg  Mg10  1  0.84885548  0.17442824  0.36335829  1.0
  Mg  Mg11  1  0.84885548  0.17442824  0.88664171  1.0
  Mg  Mg12  1  0.84593498  0.67296799  0.36960813  1.0
  Mg  Mg13  1  0.84593498  0.67296799  0.88039187  1.0
  Cr  Cr14  1  0.15031472  0.82515686  0.12500000  1.0
  Fe  Fe15  1  0.15579167  0.32789534  0.12500000  1.0

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