NiBi

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999318 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NiBi

MP-ID

mp-999318

Elements

Sites

Density

11.5435

g/cm³

Volume

77.01

Å³

Cell a

4.1178

Cell b

4.1181

Cell c

5.2438

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
24.97	3.5665	3.4	(0,1,-1,0)
24.97	3.5662	3.3	(1,0,-1,0)
24.97	3.5662	3.3	(1,-1,0,0)
30.31	2.9490	99.9	(0,1,-1,1)
30.31	2.9489	100.0	(1,0,-1,1)
30.31	2.9489	100.0	(1,-1,0,1)
34.20	2.6219	22.8	(0,0,0,2)
42.81	2.1125	35.1	(0,1,-1,2)
42.81	2.1124	70.1	(1,0,-1,2)
43.98	2.0590	42.5	(1,1,-2,0)
43.98	2.0590	42.5	(1,-2,1,0)
43.98	2.0589	42.4	(2,-1,-1,0)
54.34	1.6883	20.3	(0,2,-2,1)
54.34	1.6882	20.2	(2,0,-2,1)
54.34	1.6882	20.2	(2,-2,0,1)
56.86	1.6194	11.7	(1,1,-2,2)
56.86	1.6194	11.7	(1,-2,1,2)
56.86	1.6193	11.7	(2,-1,-1,2)
58.83	1.5696	16.0	(0,1,-1,3)
58.84	1.5695	32.1	(1,0,-1,3)
63.04	1.4745	10.9	(0,2,-2,2)
63.05	1.4744	11.0	(2,0,-2,2)
63.05	1.4744	11.0	(2,-2,0,2)
72.04	1.3110	9.9	(0,0,0,4)

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Energy Properties

Formation Energy/atom

0.02605

eV/atom

Energy/atom

-35.21595

eV/atom

Energy above Hull

0.0261

eV/atom

Uncorrected Energy

-35.2160

eV/atom

Volume/atom

19.25

Å³

c/a Ratio

1.2735

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

88.030

GPa

G_VRH

36.741

GPa

Young's Modulus E

96.761

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.396

Vickers Hardness Est.

2.925

GPa

Ductility

Brittle

Anisotropy

0.313

Lame λ

63.536

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3130

Homogeneous Poisson ν

0.3170

Debye Temperature

221.8

Sound Velocity

1,997.0

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (5)

aaacisld aaadsovd aaaehmut aaaeukoh aaafbytb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999318

Reference Citation

The crystal structure and related material properties of NiBi were obtained from the Materials Project database (MP-ID: mp-999318, 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_NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11779252
_cell_length_b   4.11808352
_cell_length_c   5.24380966
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99764643
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi
_chemical_formula_sum   'Ni2 Bi2'
_cell_volume   77.01005986
_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
  Ni  Ni0  1  -0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Bi  Bi2  1  0.33329103  0.66658306  0.25000000  1.0
  Bi  Bi3  1  0.66670897  0.33341694  0.75000000  1.0

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