Mg14CrFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027789 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrFe

MP-ID

mp-1027789

Elements

Sites

Density

2.1651

g/cm³

Volume

343.69

Å³

Cell a

6.3276

Cell b

6.3276

Cell c

9.9118

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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 23)

2θ	d (Å)	I	hkl
16.17	5.4799	12.0	(1,0,-1,0)
17.90	4.9559	2.6	(0,0,0,2)
24.21	3.6757	5.9	(1,0,-1,2)
28.21	3.1638	2.6	(2,-1,-1,0)
32.68	2.7399	25.8	(2,0,-2,0)
33.61	2.6667	3.0	(2,-1,-1,2)
36.25	2.4780	24.4	(0,0,0,4)
37.51	2.3979	100.0	(2,0,-2,2)
39.93	2.2578	2.3	(1,0,-1,4)
46.55	1.9508	1.2	(2,-1,-1,4)
47.58	1.9110	2.1	(3,-1,-2,2)
47.58	1.9110	1.1	(1,2,-3,2)
49.60	1.8378	10.0	(2,0,-2,4)
49.60	1.8378	5.0	(0,2,-2,4)
58.33	1.5819	5.6	(4,-2,-2,0)
58.33	1.5819	11.3	(2,2,-4,0)
66.04	1.4147	17.1	(2,0,-2,6)
68.49	1.3700	2.6	(4,0,-4,0)
70.64	1.3334	18.2	(4,-2,-2,4)
71.44	1.3204	13.2	(4,0,-4,2)
76.96	1.2390	2.3	(0,0,0,8)
80.03	1.1989	3.2	(4,0,-4,4)
86.14	1.1289	2.7	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.17434

eV/atom

Energy/atom

-2.38501

eV/atom

Energy above Hull

0.1743

eV/atom

Uncorrected Energy

-2.3850

eV/atom

Volume/atom

21.48

Å³

c/a Ratio

1.5664

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9756

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020300

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)

aaacgmkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027789

Reference Citation

The crystal structure and related material properties of Mg14CrFe were obtained from the Materials Project database (MP-ID: mp-1027789, 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   6.32759210
_cell_length_b   6.32759159
_cell_length_c   9.91181588
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrFe
_chemical_formula_sum   'Mg14 Cr1 Fe1'
_cell_volume   343.68514555
_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  0.16658093  0.83328996  0.12500000  1.0
  Mg  Mg1  1  0.16833999  0.83416950  0.62500000  1.0
  Mg  Mg2  1  0.66671004  0.33341907  0.12500000  1.0
  Mg  Mg3  1  0.66583050  0.33166001  0.62500000  1.0
  Mg  Mg4  1  0.66671004  0.83328996  0.12500000  1.0
  Mg  Mg5  1  0.66583050  0.83416950  0.62500000  1.0
  Mg  Mg6  1  0.32712778  0.17287222  0.37139027  1.0
  Mg  Mg7  1  0.32712778  0.17287222  0.87860973  1.0
  Mg  Mg8  1  0.32712778  0.65425655  0.37139027  1.0
  Mg  Mg9  1  0.32712778  0.65425655  0.87860973  1.0
  Mg  Mg10  1  0.84574345  0.17287222  0.37139027  1.0
  Mg  Mg11  1  0.84574345  0.17287222  0.87860973  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37492064  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87507936  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.62500000  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.12500000  1.0

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