Mg6CrW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016614 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CrW

MP-ID

mp-1016614

Elements

Sites

Density

4.0904

g/cm³

Volume

309.88

Å³

Cell a

4.7418

Cell b

5.9514

Cell c

10.9809

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
16.14	5.4904	49.2	(0,0,2)
16.95	5.2323	100.0	(0,1,1)
18.71	4.7418	18.3	(1,0,0)
24.81	3.5887	24.7	(1,0,2)
25.35	3.5136	37.2	(1,1,1)
28.63	3.1178	20.4	(0,1,3)
30.03	2.9757	12.8	(0,2,0)
32.62	2.7452	4.9	(0,0,4)
34.28	2.6162	41.3	(0,2,2)
34.43	2.6051	28.5	(1,1,3)
35.62	2.5205	7.7	(1,2,0)
37.87	2.3758	56.8	(1,0,4)
37.95	2.3709	30.5	(2,0,0)
39.33	2.2907	63.5	(1,2,2)
41.49	2.1766	9.4	(2,0,2)
41.83	2.1595	20.7	(2,1,1)
43.95	2.0604	4.2	(0,1,5)
44.92	2.0177	4.9	(0,2,4)
46.52	1.9522	6.8	(0,3,1)
48.15	1.8897	17.1	(1,1,5)
48.22	1.8872	10.1	(2,1,3)
49.07	1.8566	13.1	(1,2,4)
49.13	1.8543	6.5	(2,2,0)
49.83	1.8302	1.4	(0,0,6)

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Energy Properties

Formation Energy/atom

0.36491

eV/atom

Energy/atom

-3.68434

eV/atom

Energy above Hull

0.3649

eV/atom

Uncorrected Energy

-3.6843

eV/atom

Volume/atom

19.37

Å³

c/a Ratio

2.3158

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6317

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014950

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)

aaacfvzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016614

Reference Citation

The crystal structure and related material properties of Mg6CrW were obtained from the Materials Project database (MP-ID: mp-1016614, 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_Mg6CrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74174900
_cell_length_b   5.95139500
_cell_length_c   10.98088800
_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   309.88089314
_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  0.00000000  0.73909300  0.07885200  1.0
  Mg  Mg1  1  0.00000000  0.26090700  0.07885200  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32814300  1.0
  Mg  Mg3  1  0.50000000  0.25507400  0.42300400  1.0
  Mg  Mg4  1  0.50000000  0.74492600  0.42300400  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17101000  1.0
  Mg  Mg6  1  0.00000000  0.23909300  0.57885200  1.0
  Mg  Mg7  1  0.00000000  0.76090700  0.57885200  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82814300  1.0
  Mg  Mg9  1  0.50000000  0.75507400  0.92300400  1.0
  Mg  Mg10  1  0.50000000  0.24492600  0.92300400  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67101000  1.0
  Cr  Cr12  1  0.00000000  0.50000000  0.30339400  1.0
  Cr  Cr13  1  0.00000000  0.00000000  0.80339400  1.0
  W  W14  1  0.50000000  0.50000000  0.19374000  1.0
  W  W15  1  0.50000000  0.00000000  0.69374000  1.0

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