Mg6NiBi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021703 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NiBi

MP-ID

mp-1021703

Elements

Sites

Density

4.0656

g/cm³

Volume

337.78

Å³

Cell a

4.8606

Cell b

6.4705

Cell c

10.7400

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
15.99	5.5424	42.6	(0,1,1)
16.51	5.3700	59.8	(0,0,2)
18.25	4.8606	46.7	(1,0,0)
24.36	3.6544	44.5	(1,1,1)
24.71	3.6036	45.4	(1,0,2)
27.57	3.2353	18.3	(0,2,0)
28.49	3.1325	13.2	(0,1,3)
32.30	2.7712	39.5	(0,2,2)
33.27	2.6932	21.6	(1,2,0)
33.37	2.6850	19.8	(0,0,4)
34.05	2.6331	17.3	(1,1,3)
36.99	2.4303	31.3	(2,0,0)
37.35	2.4074	100.0	(1,2,2)
38.30	2.3503	44.7	(1,0,4)
40.53	2.2257	9.5	(2,1,1)
40.75	2.2141	13.2	(2,0,2)
42.76	2.1146	6.1	(0,3,1)
43.82	2.0661	10.0	(0,2,4)
44.44	2.0386	5.3	(0,1,5)
46.75	1.9431	9.0	(2,2,0)
46.85	1.9391	5.6	(1,3,1)
47.34	1.9202	7.1	(2,1,3)
47.84	1.9015	17.3	(1,2,4)
48.42	1.8800	5.4	(1,1,5)

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Energy Properties

Formation Energy/atom

0.04236

eV/atom

Energy/atom

-2.38926

eV/atom

Energy above Hull

0.1556

eV/atom

Uncorrected Energy

-2.3893

eV/atom

Volume/atom

21.11

Å³

c/a Ratio

2.2096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.3963

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2850

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.066

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgftx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021703

Reference Citation

The crystal structure and related material properties of Mg6NiBi were obtained from the Materials Project database (MP-ID: mp-1021703, 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_Mg6NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86060000
_cell_length_b   6.47051000
_cell_length_c   10.73996200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiBi
_chemical_formula_sum   'Mg12 Ni2 Bi2'
_cell_volume   337.77782901
_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  0.24686600  0.58577400  1.0
  Mg  Mg1  1  0.50000000  0.75313400  0.58577400  1.0
  Mg  Mg2  1  0.00000000  0.27643000  0.41253400  1.0
  Mg  Mg3  1  0.00000000  0.72357000  0.41253400  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.67475600  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.15942900  1.0
  Mg  Mg6  1  0.50000000  0.74686600  0.08577400  1.0
  Mg  Mg7  1  0.50000000  0.25313400  0.08577400  1.0
  Mg  Mg8  1  0.00000000  0.77643000  0.91253400  1.0
  Mg  Mg9  1  0.00000000  0.22357000  0.91253400  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.17475600  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.65942900  1.0
  Ni  Ni12  1  0.50000000  0.00000000  0.83427200  1.0
  Ni  Ni13  1  0.50000000  0.50000000  0.33427200  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.33493100  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.83493100  1.0

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