Mg6SbW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017035 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6SbW

MP-ID

mp-1017035

Elements

Sites

Density

4.5854

g/cm³

Volume

326.96

Å³

Cell a

5.0147

Cell b

6.1916

Cell c

10.5303

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	5.3374	100.0	(0,1,1)
16.84	5.2652	22.3	(0,0,2)
17.69	5.0147	2.9	(1,0,0)
24.35	3.6547	24.5	(1,1,1)
24.51	3.6313	33.9	(1,0,2)
28.84	3.0958	16.7	(0,2,0)
29.25	3.0535	2.4	(0,1,3)
33.58	2.6687	22.6	(0,2,2)
34.03	2.6343	1.2	(1,2,0)
34.06	2.6326	6.7	(0,0,4)
34.39	2.6081	41.2	(1,1,3)
35.81	2.5074	31.3	(2,0,0)
38.20	2.3559	74.4	(1,2,2)
38.63	2.3309	41.8	(1,0,4)
39.72	2.2694	23.2	(2,1,1)
39.82	2.2638	5.3	(2,0,2)
44.75	2.0253	7.8	(0,3,1)
45.21	2.0055	1.6	(0,2,4)
45.49	1.9939	5.3	(0,1,5)
46.61	1.9485	9.1	(2,2,0)
46.89	1.9378	1.4	(2,1,3)
48.47	1.8780	4.6	(1,3,1)
48.91	1.8621	14.4	(1,2,4)
49.18	1.8528	8.2	(1,1,5)

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Energy Properties

Formation Energy/atom

0.21465

eV/atom

Energy/atom

-3.14409

eV/atom

Energy above Hull

0.3484

eV/atom

Uncorrected Energy

-3.1441

eV/atom

Volume/atom

20.43

Å³

c/a Ratio

2.0999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.7145

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3952

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.846

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017035

Reference Citation

The crystal structure and related material properties of Mg6SbW were obtained from the Materials Project database (MP-ID: mp-1017035, 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_Mg6SbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01473000
_cell_length_b   6.19160700
_cell_length_c   10.53030700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SbW
_chemical_formula_sum   'Mg12 Sb2 W2'
_cell_volume   326.95800163
_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  0.24417000  0.08086800  1.0
  Mg  Mg1  1  0.00000000  0.75583000  0.08086800  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83393200  1.0
  Mg  Mg3  1  0.50000000  0.23892400  0.91474300  1.0
  Mg  Mg4  1  0.50000000  0.76107600  0.91474300  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66635500  1.0
  Mg  Mg6  1  0.00000000  0.74417000  0.58086800  1.0
  Mg  Mg7  1  0.00000000  0.25583000  0.58086800  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33393200  1.0
  Mg  Mg9  1  0.50000000  0.73892400  0.41474300  1.0
  Mg  Mg10  1  0.50000000  0.26107600  0.41474300  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16635500  1.0
  Sb  Sb12  1  0.50000000  0.50000000  0.17702300  1.0
  Sb  Sb13  1  0.50000000  0.00000000  0.67702300  1.0
  W  W14  1  0.00000000  0.50000000  0.33146700  1.0
  W  W15  1  0.00000000  0.00000000  0.83146700  1.0

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