Mg6BiMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016640 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BiMo

MP-ID

mp-1016640

Elements

Sites

Density

4.3082

g/cm³

Volume

347.48

Å³

Cell a

5.1295

Cell b

6.1976

Cell c

10.9301

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
16.22	5.4651	72.2	(0,0,2)
16.44	5.3912	20.9	(0,1,1)
17.29	5.1295	62.4	(1,0,0)
23.79	3.7401	59.6	(1,0,2)
23.95	3.7162	23.2	(1,1,1)
28.42	3.1409	7.0	(0,1,3)
28.81	3.0988	18.9	(0,2,0)
32.77	2.7325	20.9	(0,0,4)
33.24	2.6956	41.5	(0,2,2)
33.45	2.6786	9.5	(1,1,3)
33.79	2.6524	24.8	(1,2,0)
34.99	2.5648	37.5	(2,0,0)
37.28	2.4117	52.5	(1,0,4)
37.70	2.3862	100.0	(1,2,2)
38.78	2.3218	17.3	(2,0,2)
38.89	2.3160	5.8	(2,1,1)
43.92	2.0615	3.0	(0,1,5)
44.19	2.0495	11.9	(0,2,4)
44.64	2.0299	2.7	(0,3,1)
45.67	1.9866	4.3	(2,1,3)
45.93	1.9758	10.8	(2,2,0)
47.53	1.9128	3.0	(1,1,5)
47.79	1.9032	19.3	(1,2,4)
48.21	1.8875	3.0	(1,3,1)

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Energy Properties

Formation Energy/atom

0.22499

eV/atom

Energy/atom

-2.83982

eV/atom

Energy above Hull

0.2808

eV/atom

Uncorrected Energy

-2.8398

eV/atom

Volume/atom

21.72

Å³

c/a Ratio

2.1308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4385

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012770

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

1.0877

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3396

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.311

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfvzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016640

Reference Citation

The crystal structure and related material properties of Mg6BiMo were obtained from the Materials Project database (MP-ID: mp-1016640, 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_Mg6BiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12953800
_cell_length_b   6.19756300
_cell_length_c   10.93013800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BiMo
_chemical_formula_sum   'Mg12 Bi2 Mo2'
_cell_volume   347.47602674
_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  0.24808200  0.41669600  1.0
  Mg  Mg1  1  0.50000000  0.75191800  0.41669600  1.0
  Mg  Mg2  1  0.00000000  0.76613500  0.08349800  1.0
  Mg  Mg3  1  0.00000000  0.23386500  0.08349800  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32673200  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.33839400  1.0
  Mg  Mg6  1  0.50000000  0.74808200  0.91669600  1.0
  Mg  Mg7  1  0.50000000  0.25191800  0.91669600  1.0
  Mg  Mg8  1  0.00000000  0.26613500  0.58349800  1.0
  Mg  Mg9  1  0.00000000  0.73386500  0.58349800  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82673200  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.83839400  1.0
  Bi  Bi12  1  0.50000000  0.50000000  0.16850600  1.0
  Bi  Bi13  1  0.50000000  0.00000000  0.66850600  1.0
  Mo  Mo14  1  0.50000000  0.00000000  0.16597600  1.0
  Mo  Mo15  1  0.50000000  0.50000000  0.66597600  1.0

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