Mg6CoBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022032 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CoBi

MP-ID

mp-1022032

Elements

Sites

Density

4.0720

g/cm³

Volume

337.45

Å³

Cell a

4.8662

Cell b

6.3828

Cell c

10.8645

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
16.11	5.5033	46.3	(0,1,1)
16.32	5.4323	61.7	(0,0,2)
18.23	4.8662	47.4	(1,0,0)
24.42	3.6455	47.1	(1,1,1)
24.56	3.6246	46.8	(1,0,2)
27.96	3.1914	17.8	(0,2,0)
28.33	3.1498	14.5	(0,1,3)
32.54	2.7517	40.2	(0,2,2)
32.98	2.7161	20.0	(0,0,4)
33.58	2.6687	21.5	(1,2,0)
33.90	2.6442	18.9	(1,1,3)
36.95	2.4331	32.1	(2,0,0)
37.55	2.3952	100.0	(1,2,2)
37.94	2.3717	48.0	(1,0,4)
40.54	2.2253	10.5	(2,1,1)
40.63	2.2205	13.4	(2,0,2)
43.34	2.0879	6.2	(0,3,1)
43.77	2.0684	10.3	(0,2,4)
44.02	2.0570	6.0	(0,1,5)
46.96	1.9349	8.9	(2,2,0)
47.20	1.9255	7.8	(2,1,3)
47.38	1.9188	6.2	(1,3,1)
47.78	1.9036	17.2	(1,2,4)
48.02	1.8947	5.9	(1,1,5)

Get direct link

Energy Properties

Formation Energy/atom

0.13555

eV/atom

Energy/atom

-2.46524

eV/atom

Energy above Hull

0.1926

eV/atom

Uncorrected Energy

-2.4652

eV/atom

Volume/atom

21.09

Å³

c/a Ratio

2.2327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.3619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2793

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.583

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.700

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgeev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022032

Reference Citation

The crystal structure and related material properties of Mg6CoBi were obtained from the Materials Project database (MP-ID: mp-1022032, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg6CoBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86614800
_cell_length_b   6.38280100
_cell_length_c   10.86451100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoBi
_chemical_formula_sum   'Mg12 Co2 Bi2'
_cell_volume   337.44795602
_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  0.24707700  0.58427500  1.0
  Mg  Mg1  1  0.50000000  0.75292300  0.58427500  1.0
  Mg  Mg2  1  0.00000000  0.27311600  0.41421100  1.0
  Mg  Mg3  1  0.00000000  0.72688400  0.41421100  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.67513100  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.15968900  1.0
  Mg  Mg6  1  0.50000000  0.74707700  0.08427500  1.0
  Mg  Mg7  1  0.50000000  0.25292300  0.08427500  1.0
  Mg  Mg8  1  0.00000000  0.77311600  0.91421100  1.0
  Mg  Mg9  1  0.00000000  0.22688400  0.91421100  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.17513100  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.65968900  1.0
  Co  Co12  1  0.50000000  0.00000000  0.83512300  1.0
  Co  Co13  1  0.50000000  0.50000000  0.33512300  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.33308700  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.83308700  1.0

Get direct link