Mg6VBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021675 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6VBi

MP-ID

mp-1021675

Elements

Sites

Density

3.7480

g/cm³

Volume

359.54

Å³

Cell a

5.2208

Cell b

6.2089

Cell c

11.0916

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
15.98	5.5458	59.8	(0,0,2)
16.36	5.4178	59.3	(0,1,1)
16.98	5.2208	52.8	(1,0,0)
23.40	3.8014	51.2	(1,0,2)
23.67	3.7594	58.8	(1,1,1)
28.09	3.1767	18.5	(0,1,3)
28.76	3.1045	15.4	(0,2,0)
32.28	2.7729	19.7	(0,0,4)
33.01	2.7138	24.9	(1,1,3)
33.07	2.7089	38.3	(0,2,2)
33.59	2.6684	20.6	(1,2,0)
34.35	2.6104	39.2	(2,0,0)
36.70	2.4489	53.7	(1,0,4)
37.40	2.4045	100.0	(1,2,2)
38.10	2.3618	14.6	(2,0,2)
38.27	2.3517	16.2	(2,1,1)
43.31	2.0890	7.0	(0,1,5)
43.77	2.0681	10.2	(0,2,4)
44.53	2.0345	6.3	(0,3,1)
44.95	2.0168	11.2	(2,1,3)
45.39	1.9980	9.1	(2,2,0)
46.84	1.9395	8.8	(1,1,5)
47.28	1.9227	15.8	(1,2,4)
47.86	1.9007	13.2	(2,0,4)

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Energy Properties

Formation Energy/atom

0.13815

eV/atom

Energy/atom

-2.70644

eV/atom

Energy above Hull

0.1940

eV/atom

Uncorrected Energy

-2.7064

eV/atom

Volume/atom

22.47

Å³

c/a Ratio

2.1245

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7333

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018730

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

0.7920

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2434

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.978

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgduk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021675

Reference Citation

The crystal structure and related material properties of Mg6VBi were obtained from the Materials Project database (MP-ID: mp-1021675, 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_Mg6VBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22081100
_cell_length_b   6.20890100
_cell_length_c   11.09155200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6VBi
_chemical_formula_sum   'Mg12 V2 Bi2'
_cell_volume   359.53818876
_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  0.74857600  0.91668900  1.0
  Mg  Mg1  1  0.50000000  0.25142400  0.91668900  1.0
  Mg  Mg2  1  0.00000000  0.26154100  0.58214500  1.0
  Mg  Mg3  1  0.00000000  0.73845900  0.58214500  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.82946700  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.83839100  1.0
  Mg  Mg6  1  0.50000000  0.24857600  0.41668900  1.0
  Mg  Mg7  1  0.50000000  0.75142400  0.41668900  1.0
  Mg  Mg8  1  0.00000000  0.76154100  0.08214500  1.0
  Mg  Mg9  1  0.00000000  0.23845900  0.08214500  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.32946700  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.33839100  1.0
  V  V12  1  0.50000000  0.50000000  0.66650000  1.0
  V  V13  1  0.50000000  0.00000000  0.16650000  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.66796900  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.16796900  1.0

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