Mg6BiMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016624 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BiMo

MP-ID

mp-1016624

Elements

Sites

Density

4.3892

g/cm³

Volume

341.06

Å³

Cell a

5.0964

Cell b

6.2926

Cell c

10.6351

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
16.37	5.4156	100.0	(0,1,1)
16.67	5.3176	22.8	(0,0,2)
17.40	5.0964	9.4	(1,0,0)
23.98	3.7114	40.7	(1,1,1)
24.19	3.6794	41.2	(1,0,2)
28.37	3.1463	17.6	(0,2,0)
28.91	3.0886	6.0	(0,1,3)
33.08	2.7078	23.4	(0,2,2)
33.47	2.6772	4.2	(1,2,0)
33.71	2.6588	10.1	(0,0,4)
33.94	2.6414	44.0	(1,1,3)
35.22	2.5482	33.0	(2,0,0)
37.62	2.3912	82.7	(1,2,2)
38.18	2.3573	41.1	(1,0,4)
39.07	2.3057	24.2	(2,1,1)
39.20	2.2980	5.9	(2,0,2)
44.00	2.0579	8.9	(0,3,1)
44.62	2.0308	4.2	(0,2,4)
44.99	2.0150	8.2	(0,1,5)
45.82	1.9802	9.7	(2,2,0)
46.18	1.9656	3.7	(2,1,3)
47.66	1.9082	6.5	(1,3,1)
48.24	1.8865	13.5	(1,2,4)
48.59	1.8739	6.7	(1,1,5)

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Energy Properties

Formation Energy/atom

0.19266

eV/atom

Energy/atom

-2.87215

eV/atom

Energy above Hull

0.2485

eV/atom

Uncorrected Energy

-2.8722

eV/atom

Volume/atom

21.32

Å³

c/a Ratio

2.0868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (1)

aaacfwbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016624

Reference Citation

The crystal structure and related material properties of Mg6BiMo were obtained from the Materials Project database (MP-ID: mp-1016624, 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   5.09639100
_cell_length_b   6.29255300
_cell_length_c   10.63511400
_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   341.06077282
_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  0.00000000  0.24176000  0.08083000  1.0
  Mg  Mg1  1  0.00000000  0.75824000  0.08083000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83437000  1.0
  Mg  Mg3  1  0.50000000  0.23889500  0.91387100  1.0
  Mg  Mg4  1  0.50000000  0.76110500  0.91387100  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66657500  1.0
  Mg  Mg6  1  0.00000000  0.74176000  0.58083000  1.0
  Mg  Mg7  1  0.00000000  0.25824000  0.58083000  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33437000  1.0
  Mg  Mg9  1  0.50000000  0.73889500  0.41387100  1.0
  Mg  Mg10  1  0.50000000  0.26110500  0.41387100  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16657500  1.0
  Bi  Bi12  1  0.50000000  0.50000000  0.17226900  1.0
  Bi  Bi13  1  0.50000000  0.00000000  0.67226900  1.0
  Mo  Mo14  1  0.00000000  0.50000000  0.33738200  1.0
  Mo  Mo15  1  0.00000000  0.00000000  0.83738200  1.0

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