Mg14CrGa

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026492 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrGa

MP-ID

mp-1026492

Elements

Sites

Density

2.1960

g/cm³

Volume

349.34

Å³

Cell a

6.2620

Cell b

6.2620

Cell c

10.2870

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 24)

2θ	d (Å)	I	hkl
16.35	5.4231	13.4	(1,0,-1,0)
17.24	5.1435	3.7	(0,0,0,2)
18.50	4.7973	1.0	(1,0,-1,1)
23.84	3.7319	10.0	(1,0,-1,2)
28.51	3.1310	3.4	(2,-1,-1,0)
33.04	2.7115	25.3	(2,0,-2,0)
33.51	2.6745	4.4	(2,-1,-1,2)
34.89	2.5717	27.1	(0,0,0,4)
37.50	2.3986	100.0	(2,0,-2,2)
38.75	2.3237	3.1	(1,0,-1,4)
44.19	2.0497	1.2	(3,-1,-2,0)
45.65	1.9873	1.8	(2,-1,-1,4)
47.77	1.9041	1.7	(3,-1,-2,2)
47.77	1.9041	1.7	(2,1,-3,2)
48.81	1.8660	10.7	(2,0,-2,4)
48.81	1.8660	5.4	(0,2,-2,4)
57.50	1.6029	1.5	(3,-1,-2,4)
59.00	1.5655	5.5	(4,-2,-2,0)
59.00	1.5655	11.0	(2,2,-4,0)
64.28	1.4491	18.9	(2,0,-2,6)
64.55	1.4436	1.1	(4,-1,-3,2)
69.31	1.3558	1.8	(4,0,-4,0)
70.41	1.3372	6.2	(4,-2,-2,4)
70.41	1.3372	12.5	(2,2,-4,4)

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Energy Properties

Formation Energy/atom

0.07607

eV/atom

Energy/atom

-2.14317

eV/atom

Energy above Hull

0.0995

eV/atom

Uncorrected Energy

-2.1432

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

1.6428

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6402

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013280

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

0.7818

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1430

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.745

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgkmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026492

Reference Citation

The crystal structure and related material properties of Mg14CrGa were obtained from the Materials Project database (MP-ID: mp-1026492, 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_Mg14CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26202577
_cell_length_b   6.26202528
_cell_length_c   10.28696142
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrGa
_chemical_formula_sum   'Mg14 Cr1 Ga1'
_cell_volume   349.33926205
_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  0.16704463  0.83352181  0.12500000  1.0
  Mg  Mg1  1  0.16613912  0.83306906  0.62500000  1.0
  Mg  Mg2  1  0.66647819  0.33295537  0.12500000  1.0
  Mg  Mg3  1  0.66693094  0.33386088  0.62500000  1.0
  Mg  Mg4  1  0.66647819  0.83352181  0.12500000  1.0
  Mg  Mg5  1  0.66693094  0.83306906  0.62500000  1.0
  Mg  Mg6  1  0.33134286  0.16865714  0.37442065  1.0
  Mg  Mg7  1  0.33134286  0.16865714  0.87557935  1.0
  Mg  Mg8  1  0.33134286  0.66268671  0.37442065  1.0
  Mg  Mg9  1  0.33134286  0.66268671  0.87557935  1.0
  Mg  Mg10  1  0.83731329  0.16865714  0.37442065  1.0
  Mg  Mg11  1  0.83731329  0.16865714  0.87557935  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37464490  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87535510  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.12500000  1.0
  Ga  Ga15  1  0.16666700  0.33333300  0.62500000  1.0

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