Mg6CoW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022044 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CoW

MP-ID

mp-1022044

Elements

Sites

Density

4.4336

g/cm³

Volume

291.09

Å³

Cell a

4.7788

Cell b

5.7070

Cell c

10.6733

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
16.61	5.3367	81.5	(0,0,2)
17.62	5.0328	47.1	(0,1,1)
18.57	4.7788	56.4	(1,0,0)
25.01	3.5601	49.4	(1,0,2)
25.71	3.4654	39.5	(1,1,1)
29.59	3.0192	13.6	(0,1,3)
31.35	2.8535	15.9	(0,2,0)
33.59	2.6683	17.9	(0,0,4)
35.16	2.5524	18.7	(1,1,3)
35.68	2.5164	47.9	(0,2,2)
36.68	2.4500	20.9	(1,2,0)
37.65	2.3894	41.8	(2,0,0)
38.65	2.3298	70.5	(1,0,4)
40.51	2.2266	100.0	(1,2,2)
41.40	2.1808	16.7	(2,0,2)
41.85	2.1585	11.3	(2,1,1)
45.36	1.9994	5.0	(0,1,5)
46.60	1.9490	9.2	(0,2,4)
48.59	1.8736	7.4	(2,1,3)
48.62	1.8728	3.6	(0,3,1)
49.41	1.8445	6.9	(1,1,5)
49.77	1.8320	8.8	(2,2,0)
50.58	1.8047	19.2	(1,2,4)
51.33	1.7800	10.7	(2,0,4)

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Energy Properties

Formation Energy/atom

0.38022

eV/atom

Energy/atom

-10.82201

eV/atom

Energy above Hull

0.3802

eV/atom

Uncorrected Energy

-3.3424

eV/atom

Volume/atom

18.19

Å³

c/a Ratio

2.2335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.6137

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3707

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgegp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022044

Reference Citation

The crystal structure and related material properties of Mg6CoW were obtained from the Materials Project database (MP-ID: mp-1022044, 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_Mg6CoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77881400
_cell_length_b   5.70703200
_cell_length_c   10.67334300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoW
_chemical_formula_sum   'Mg12 Co2 W2'
_cell_volume   291.09242308
_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  0.25072500  0.42474100  1.0
  Mg  Mg1  1  0.50000000  0.74927500  0.42474100  1.0
  Mg  Mg2  1  0.00000000  0.74775900  0.08489800  1.0
  Mg  Mg3  1  0.00000000  0.25224100  0.08489800  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.31314500  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32025400  1.0
  Mg  Mg6  1  0.50000000  0.75072500  0.92474100  1.0
  Mg  Mg7  1  0.50000000  0.24927500  0.92474100  1.0
  Mg  Mg8  1  0.00000000  0.24775900  0.58489800  1.0
  Mg  Mg9  1  0.00000000  0.75224100  0.58489800  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.81314500  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82025400  1.0
  Co  Co12  1  0.50000000  0.00000000  0.17066900  1.0
  Co  Co13  1  0.50000000  0.50000000  0.67066900  1.0
  W  W14  1  0.50000000  0.50000000  0.17664900  1.0
  W  W15  1  0.50000000  0.00000000  0.67664900  1.0

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