Mg6CrW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016653 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CrW

MP-ID

mp-1016653

Elements

Sites

Density

4.0685

g/cm³

Volume

311.55

Å³

Cell a

4.9262

Cell b

5.8604

Cell c

10.7918

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.43	5.3959	70.4	(0,0,2)
17.22	5.1501	54.8	(0,1,1)
18.01	4.9262	52.1	(1,0,0)
24.47	3.6381	46.2	(1,0,2)
25.01	3.5598	43.5	(1,1,1)
29.13	3.0658	15.5	(0,1,3)
30.51	2.9302	14.7	(0,2,0)
33.21	2.6980	18.2	(0,0,4)
34.46	2.6029	20.4	(1,1,3)
34.84	2.5750	42.5	(0,2,2)
35.65	2.5184	19.3	(1,2,0)
36.48	2.4631	41.0	(2,0,0)
38.03	2.3663	63.6	(1,0,4)
39.49	2.2821	100.0	(1,2,2)
40.25	2.2407	15.1	(2,0,2)
40.60	2.2220	13.6	(2,1,1)
44.75	2.0254	5.0	(0,1,5)
45.71	1.9848	8.3	(0,2,4)
47.29	1.9222	4.0	(0,3,1)
47.34	1.9201	8.8	(2,1,3)
48.27	1.8855	8.2	(2,2,0)
48.60	1.8732	8.5	(1,1,5)
49.51	1.8410	17.4	(1,2,4)
50.15	1.8190	11.2	(2,0,4)

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Energy Properties

Formation Energy/atom

0.42224

eV/atom

Energy/atom

-3.62701

eV/atom

Energy above Hull

0.4222

eV/atom

Uncorrected Energy

-3.6270

eV/atom

Volume/atom

19.47

Å³

c/a Ratio

2.1907

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5512

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.4458

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3500

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.035

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016653

Reference Citation

The crystal structure and related material properties of Mg6CrW were obtained from the Materials Project database (MP-ID: mp-1016653, 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_Mg6CrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92616200
_cell_length_b   5.86044200
_cell_length_c   10.79178200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CrW
_chemical_formula_sum   'Mg12 Cr2 W2'
_cell_volume   311.55320674
_cell_formula_units_Z   2
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  0.50000000  0.25029000  0.42112800  1.0
  Mg  Mg1  1  0.50000000  0.74971000  0.42112800  1.0
  Mg  Mg2  1  0.00000000  0.74342400  0.08614600  1.0
  Mg  Mg3  1  0.00000000  0.25657600  0.08614600  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32224400  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32170800  1.0
  Mg  Mg6  1  0.50000000  0.75029000  0.92112800  1.0
  Mg  Mg7  1  0.50000000  0.24971000  0.92112800  1.0
  Mg  Mg8  1  0.00000000  0.24342400  0.58614600  1.0
  Mg  Mg9  1  0.00000000  0.75657600  0.58614600  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82224400  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82170800  1.0
  Cr  Cr12  1  0.50000000  0.00000000  0.16856300  1.0
  Cr  Cr13  1  0.50000000  0.50000000  0.66856300  1.0
  W  W14  1  0.50000000  0.50000000  0.17293400  1.0
  W  W15  1  0.50000000  0.00000000  0.67293400  1.0

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