ZrBi

传统材料 TRA 弹性数据 ELA

MP-ID: mp-30933 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ZrBi

MP-ID

mp-30933

Elements

Sites

Density

9.8049

g/cm³

Volume

305.05

Å³

Cell a

3.8931

Cell b

5.7586

Cell c

14.4580

α Angle

90.00

β Angle

90.00

γ Angle

109.76

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.24	7.2290	4.7	(0,0,2)
16.36	5.4196	2.3	(0,1,0)
17.48	5.0748	1.7	(0,1,1)
20.48	4.3363	2.5	(0,1,2)
24.29	3.6640	28.3	(1,-1,0)
24.63	3.6145	13.6	(0,0,4)
24.72	3.6014	29.6	(0,1,3)
29.71	3.0071	15.1	(0,1,4)
30.65	2.9167	100.0	(1,-1,3)
33.06	2.7098	33.1	(0,2,0)
33.85	2.6483	81.8	(1,-2,0)
34.43	2.6050	29.7	(1,-2,1)
34.87	2.5731	56.4	(1,-1,4)
35.18	2.5512	23.5	(0,1,5)
35.37	2.5374	4.6	(0,2,2)
37.32	2.4097	20.2	(0,0,6)
38.10	2.3620	36.6	(0,2,3)
38.80	2.3210	10.8	(1,-2,3)
39.71	2.2699	7.3	(1,-1,5)
41.66	2.1682	5.9	(0,2,4)
42.31	2.1363	22.3	(1,-2,4)
45.03	2.0133	3.9	(1,-1,6)
45.90	1.9773	1.1	(0,2,5)
46.50	1.9530	10.1	(1,-2,5)

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Energy Properties

Formation Energy/atom

-0.37388

eV/atom

Energy/atom

-6.59274

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.0880

eV/atom

Volume/atom

25.42

Å³

c/a Ratio

3.7137

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0085

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

82.991

GPa

G_VRH

48.372

GPa

Young's Modulus E

121.509

GPa

Poisson Ratio ν

0.256

Pugh Ratio K/G

1.716

Vickers Hardness Est.

7.286

GPa

Ductility

Ductile

Anisotropy

0.783

Lame λ

50.743

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7830

Homogeneous Poisson ν

0.2560

Debye Temperature

249.8

Sound Velocity

2,467.6

m/s

Homogeneity

0.2560

Related Tasks

Related computation task IDs (5)

aaadnftz aaaempkz aaaeufwy aaaezkft aaafdbll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30933

Reference Citation

The crystal structure and related material properties of ZrBi were obtained from the Materials Project database (MP-ID: mp-30933, 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_ZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89310867
_cell_length_b   5.75860323
_cell_length_c   14.45800379
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.75661825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBi
_chemical_formula_sum   'Zr6 Bi6'
_cell_volume   305.05268640
_cell_formula_units_Z   6
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
  Zr  Zr0  1  0.07142285  0.14284470  0.89071651  1.0
  Zr  Zr1  1  0.92857715  0.85715530  0.10928349  1.0
  Zr  Zr2  1  0.92857715  0.85715530  0.39071651  1.0
  Zr  Zr3  1  0.07142285  0.14284470  0.60928349  1.0
  Zr  Zr4  1  0.38830321  0.77660641  0.75000000  1.0
  Zr  Zr5  1  0.61169679  0.22339359  0.25000000  1.0
  Bi  Bi6  1  0.67496013  0.34992125  0.75000000  1.0
  Bi  Bi7  1  0.32503987  0.65007875  0.25000000  1.0
  Bi  Bi8  1  0.64087953  0.28175906  0.45022410  1.0
  Bi  Bi9  1  0.35912047  0.71824094  0.54977590  1.0
  Bi  Bi10  1  0.35912047  0.71824094  0.95022410  1.0
  Bi  Bi11  1  0.64087953  0.28175906  0.04977590  1.0

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