Mg6BiB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017230 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BiB

MP-ID

mp-1017230

Elements

Sites

Density

3.4762

g/cm³

Volume

174.66

Å³

Cell a

6.7446

Cell b

6.7446

Cell c

3.8847

α Angle

90.00

β Angle

90.00

γ Angle

98.76

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
13.28	6.6659	100.0	(1,0,0)
17.32	5.1195	22.8	(1,-1,0)
20.22	4.3910	23.6	(1,1,0)
22.89	3.8847	13.0	(0,0,1)
26.56	3.3564	68.4	(1,0,1)
26.75	3.3330	22.2	(2,0,0)
28.05	3.1812	18.9	(2,-1,0)
28.85	3.0947	13.7	(1,-1,1)
30.73	2.9095	9.1	(1,1,1)
31.79	2.8145	28.7	(2,1,0)
35.06	2.5598	20.9	(2,-2,0)
35.49	2.5296	74.6	(2,0,1)
36.51	2.4613	36.7	(2,-1,1)
39.54	2.2792	10.8	(2,1,1)
40.60	2.2220	14.6	(3,0,0)
40.80	2.2114	6.9	(3,-1,0)
41.11	2.1955	9.3	(2,2,0)
42.28	2.1375	4.6	(2,-2,1)
44.92	2.0178	1.3	(3,1,0)
45.48	1.9943	6.8	(3,-2,0)
46.77	1.9424	10.3	(0,0,2)
47.12	1.9288	8.5	(3,0,1)
47.30	1.9219	5.2	(3,-1,1)
47.57	1.9114	8.3	(2,2,1)

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Energy Properties

Formation Energy/atom

0.21320

eV/atom

Energy/atom

-2.33083

eV/atom

Energy above Hull

0.2916

eV/atom

Uncorrected Energy

-2.3308

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

0.5760

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.125

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

0.3808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3118

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.929

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaeaeeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017230

Reference Citation

The crystal structure and related material properties of Mg6BiB were obtained from the Materials Project database (MP-ID: mp-1017230, 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_Mg6BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74463087
_cell_length_b   6.74463087
_cell_length_c   3.88474200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.76116780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BiB
_chemical_formula_sum   'Mg6 Bi1 B1'
_cell_volume   174.65512719
_cell_formula_units_Z   1
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  0.40497300  0.11350600  0.50000000  1.0
  Mg  Mg1  1  0.88649400  0.59502700  0.50000000  1.0
  Mg  Mg2  1  0.04947400  0.28526800  0.00000000  1.0
  Mg  Mg3  1  0.71473200  0.95052600  0.00000000  1.0
  Mg  Mg4  1  0.63332300  0.36667700  0.00000000  1.0
  Mg  Mg5  1  0.15038700  0.84961300  0.00000000  1.0
  Bi  Bi6  1  0.38546700  0.61453300  0.50000000  1.0
  B  B7  1  0.77515900  0.22484100  0.50000000  1.0

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