Mg6BiSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017129 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BiSb

MP-ID

mp-1017129

Elements

Sites

Density

4.0201

g/cm³

Volume

393.71

Å³

Cell a

5.3125

Cell b

6.5181

Cell c

11.3698

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
15.59	5.6849	71.5	(0,0,2)
15.67	5.6548	12.2	(0,1,1)
16.69	5.3125	63.1	(1,0,0)
22.91	3.8815	62.7	(1,0,2)
22.97	3.8719	11.6	(1,1,1)
27.22	3.2764	3.8	(0,1,3)
27.37	3.2591	20.0	(0,2,0)
31.47	2.8425	21.1	(0,0,4)
31.65	2.8274	42.3	(0,2,2)
32.10	2.7887	5.1	(1,1,3)
32.22	2.7780	26.4	(1,2,0)
33.74	2.6563	35.9	(2,0,0)
35.83	2.5063	51.1	(1,0,4)
35.98	2.4959	100.0	(1,2,2)
37.37	2.4065	17.5	(2,0,2)
37.40	2.4042	3.4	(2,1,1)
42.09	2.1471	1.4	(0,1,5)
42.19	2.1422	13.4	(0,2,4)
42.35	2.1341	1.4	(0,3,1)
43.88	2.0633	2.3	(2,1,3)
43.98	2.0590	11.4	(2,2,0)
45.57	1.9906	2.0	(1,1,5)
45.66	1.9867	19.7	(1,2,4)
45.82	1.9803	1.9	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.03476

eV/atom

Energy/atom

-2.25999

eV/atom

Energy above Hull

0.1549

eV/atom

Uncorrected Energy

-2.2360

eV/atom

Volume/atom

24.61

Å³

c/a Ratio

2.1402

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0089

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.3075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.137%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3140

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017129

Reference Citation

The crystal structure and related material properties of Mg6BiSb were obtained from the Materials Project database (MP-ID: mp-1017129, 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_Mg6BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31253400
_cell_length_b   6.51809600
_cell_length_c   11.36978600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BiSb
_chemical_formula_sum   'Mg12 Bi2 Sb2'
_cell_volume   393.70847691
_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  0.25043500  0.41620100  1.0
  Mg  Mg1  1  0.50000000  0.74956500  0.41620100  1.0
  Mg  Mg2  1  0.00000000  0.75455800  0.08030400  1.0
  Mg  Mg3  1  0.00000000  0.24544200  0.08030400  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33453100  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.33739800  1.0
  Mg  Mg6  1  0.50000000  0.75043500  0.91620100  1.0
  Mg  Mg7  1  0.50000000  0.24956500  0.91620100  1.0
  Mg  Mg8  1  0.00000000  0.25455800  0.58030400  1.0
  Mg  Mg9  1  0.00000000  0.74544200  0.58030400  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83453100  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.83739800  1.0
  Bi  Bi12  1  0.50000000  0.50000000  0.16737300  1.0
  Bi  Bi13  1  0.50000000  0.00000000  0.66737300  1.0
  Sb  Sb14  1  0.50000000  0.00000000  0.16768300  1.0
  Sb  Sb15  1  0.50000000  0.50000000  0.66768300  1.0

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