Mg6NiBi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021972 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NiBi

MP-ID

mp-1021972

Elements

Sites

Density

3.9859

g/cm³

Volume

344.53

Å³

Cell a

4.9089

Cell b

6.2342

Cell c

11.2582

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
15.74	5.6291	23.6	(0,0,2)
16.25	5.4539	92.2	(0,1,1)
18.07	4.9089	20.1	(1,0,0)
24.05	3.6997	57.4	(1,0,2)
24.40	3.6486	69.7	(1,1,1)
27.75	3.2152	20.2	(0,1,3)
28.64	3.1171	17.3	(0,2,0)
31.79	2.8145	21.4	(0,0,4)
32.84	2.7269	25.0	(0,2,2)
33.31	2.6896	40.8	(1,1,3)
34.07	2.6314	9.0	(1,2,0)
36.61	2.4544	33.9	(2,0,0)
36.81	2.4417	39.2	(1,0,4)
37.74	2.3838	100.0	(1,2,2)
40.08	2.2499	5.3	(2,0,2)
40.29	2.2382	20.6	(2,1,1)
42.70	2.1177	14.8	(0,1,5)
43.31	2.0890	13.2	(0,2,4)
44.33	2.0436	8.4	(0,3,1)
46.55	1.9509	10.5	(2,1,3)
46.71	1.9445	6.2	(1,1,5)
47.13	1.9284	9.1	(2,2,0)
47.29	1.9222	8.0	(1,2,4)
48.24	1.8866	10.5	(1,3,1)

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Energy Properties

Formation Energy/atom

0.02799

eV/atom

Energy/atom

-2.40363

eV/atom

Energy above Hull

0.1412

eV/atom

Uncorrected Energy

-2.4036

eV/atom

Volume/atom

21.53

Å³

c/a Ratio

2.2934

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

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)

aaacgedo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021972

Reference Citation

The crystal structure and related material properties of Mg6NiBi were obtained from the Materials Project database (MP-ID: mp-1021972, 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_Mg6NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90888000
_cell_length_b   6.23420600
_cell_length_c   11.25817500
_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   344.53358220
_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  0.23820300  0.07044100  1.0
  Mg  Mg1  1  0.00000000  0.76179700  0.07044100  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32931300  1.0
  Mg  Mg3  1  0.50000000  0.73566500  0.40875100  1.0
  Mg  Mg4  1  0.50000000  0.26433500  0.40875100  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16843100  1.0
  Mg  Mg6  1  0.00000000  0.73820300  0.57044100  1.0
  Mg  Mg7  1  0.00000000  0.26179700  0.57044100  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82931300  1.0
  Mg  Mg9  1  0.50000000  0.23566500  0.90875100  1.0
  Mg  Mg10  1  0.50000000  0.76433500  0.90875100  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66843100  1.0
  Ni  Ni12  1  0.00000000  0.50000000  0.37414100  1.0
  Ni  Ni13  1  0.00000000  0.00000000  0.87414100  1.0
  Bi  Bi14  1  0.50000000  0.50000000  0.16973200  1.0
  Bi  Bi15  1  0.50000000  0.00000000  0.66973200  1.0

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