Hf3Bi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976419 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hf3Bi

MP-ID

mp-976419

Elements

Sites

Density

13.4258

g/cm³

Volume

92.08

Å³

Cell a

5.6786

Cell b

5.6786

Cell c

5.6786

α Angle

134.38

β Angle

134.38

γ Angle

66.50

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 10)

2θ	d (Å)	I	hkl
34.44	2.6038	100.0	(1,1,0)
37.89	2.3744	19.4	(2,2,-2)
40.99	2.2017	31.2	(1,-1,1)
57.05	1.6144	24.0	(3,1,-1)
59.37	1.5568	10.7	(0,0,2)
66.23	1.4111	15.4	(3,3,-2)
70.47	1.3362	25.8	(2,0,1)
72.62	1.3019	11.8	(2,2,0)
80.99	1.1872	2.2	(4,4,-4)
88.90	1.1008	3.7	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.07051

eV/atom

Energy/atom

-48.55964

eV/atom

Energy above Hull

0.0746

eV/atom

Uncorrected Energy

-8.4524

eV/atom

Volume/atom

23.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1524

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001660

μB/Å³

Elastic Properties

K_VRH

102.841

GPa

G_VRH

29.873

GPa

Young's Modulus E

81.708

GPa

Poisson Ratio ν

0.368

Pugh Ratio K/G

3.443

Vickers Hardness Est.

0.435

GPa

Ductility

Brittle

Anisotropy

15.336

Lame λ

82.926

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.672

Family

Binary Alloy

Matrix Element

Hf · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

15.3360

Homogeneous Poisson ν

0.3680

Debye Temperature

175.9

Sound Velocity

1,681.1

m/s

Homogeneity

0.3680

Related Tasks

Related computation task IDs (5)

aaaddudr aaadnxyd aaadwefe aaaesezn aaafjbge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976419

Reference Citation

The crystal structure and related material properties of Hf3Bi were obtained from the Materials Project database (MP-ID: mp-976419, 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_Hf3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67855598
_cell_length_b   5.67855598
_cell_length_c   5.67855598
_cell_angle_alpha   134.37548085
_cell_angle_beta   134.37548085
_cell_angle_gamma   66.50212539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Bi
_chemical_formula_sum   'Hf3 Bi1'
_cell_volume   92.07541679
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.75000000  0.25000000  0.50000000  1.0
  Hf  Hf1  1  0.25000000  0.75000000  0.50000000  1.0
  Hf  Hf2  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0

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