Mg14CrW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026497 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrW

MP-ID

mp-1026497

Elements

Sites

Density

2.8344

g/cm³

Volume

337.51

Å³

Cell a

6.2590

Cell b

6.2590

Cell c

9.9482

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
8.89	9.9482	29.1	(0,0,0,1)
16.35	5.4205	53.0	(1,0,-1,0)
17.83	4.9741	13.3	(0,0,0,2)
18.64	4.7598	33.7	(1,0,-1,1)
24.29	3.6649	35.5	(1,0,-1,2)
26.89	3.3161	1.9	(0,0,0,3)
28.52	3.1295	13.1	(2,-1,-1,0)
29.93	2.9853	10.6	(2,-1,-1,1)
31.63	2.8287	9.0	(1,0,-1,3)
33.05	2.7102	30.2	(2,0,-2,0)
33.84	2.6489	16.5	(2,-1,-1,2)
34.29	2.6149	4.9	(2,0,-2,1)
34.29	2.6149	2.5	(0,2,-2,1)
36.12	2.4871	24.5	(0,0,0,4)
37.80	2.3799	100.0	(2,0,-2,2)
39.60	2.2760	5.6	(2,-1,-1,3)
39.88	2.2605	11.5	(1,0,-1,4)
43.11	2.0985	4.7	(2,0,-2,3)
44.21	2.0488	6.6	(3,-1,-2,0)
45.19	2.0066	7.5	(3,-1,-2,1)
46.65	1.9471	2.3	(2,-1,-1,4)
46.65	1.9471	4.6	(1,1,-2,4)
48.03	1.8944	9.8	(3,-1,-2,2)
48.03	1.8944	4.9	(1,2,-3,2)

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Energy Properties

Formation Energy/atom

0.24670

eV/atom

Energy/atom

-2.59316

eV/atom

Energy above Hull

0.2467

eV/atom

Uncorrected Energy

-2.5932

eV/atom

Volume/atom

21.09

Å³

c/a Ratio

1.5894

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6702

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013840

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

1.2857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2625

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgkmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026497

Reference Citation

The crystal structure and related material properties of Mg14CrW were obtained from the Materials Project database (MP-ID: mp-1026497, 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_Mg14CrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25904176
_cell_length_b   6.25904127
_cell_length_c   9.94824431
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrW
_chemical_formula_sum   'Mg14 Cr1 W1'
_cell_volume   337.51472644
_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  0.16771561  0.83385731  0.12500000  1.0
  Mg  Mg1  1  0.16850462  0.83425181  0.62500000  1.0
  Mg  Mg2  1  0.66614269  0.33228439  0.12500000  1.0
  Mg  Mg3  1  0.66574819  0.33149538  0.62500000  1.0
  Mg  Mg4  1  0.66614269  0.83385731  0.12500000  1.0
  Mg  Mg5  1  0.66574819  0.83425181  0.62500000  1.0
  Mg  Mg6  1  0.32631863  0.17368137  0.37935322  1.0
  Mg  Mg7  1  0.32631863  0.17368137  0.87064678  1.0
  Mg  Mg8  1  0.32631863  0.65263826  0.37935322  1.0
  Mg  Mg9  1  0.32631863  0.65263826  0.87064678  1.0
  Mg  Mg10  1  0.84736174  0.17368137  0.37935322  1.0
  Mg  Mg11  1  0.84736174  0.17368137  0.87064678  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37537066  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87462934  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.12500000  1.0
  W  W15  1  0.16666700  0.33333300  0.62500000  1.0

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