Hf3Bi

Traditional Materials TRA

MP-ID: mp-1184713 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf3Bi

MP-ID

mp-1184713

Elements

Sites

Density

13.6164

g/cm³

Volume

181.57

Å³

Cell a

6.3286

Cell b

6.3286

Cell c

5.2348

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 13)

2θ	d (Å)	I	hkl
32.68	2.7404	23.2	(2,0,-2,0)
34.26	2.6174	27.5	(0,0,0,2)
37.03	2.4278	100.0	(2,0,-2,1)
48.07	1.8928	16.1	(2,0,-2,2)
58.32	1.5822	18.0	(4,-2,-2,0)
63.17	1.4719	21.5	(2,0,-2,3)
68.48	1.3702	2.8	(4,0,-4,0)
69.41	1.3540	21.6	(4,-2,-2,2)
71.13	1.3255	5.0	(4,-4,0,1)
71.13	1.3255	10.0	(4,0,-4,1)
72.18	1.3087	3.3	(0,0,0,4)
78.85	1.2139	3.8	(4,0,-4,2)
81.51	1.1809	3.6	(2,0,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.05895

eV/atom

Energy/atom

-48.54808

eV/atom

Energy above Hull

0.0862

eV/atom

Uncorrected Energy

-8.4408

eV/atom

Volume/atom

22.70

Å³

c/a Ratio

0.8272

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0802

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

Elastic data not available

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

0.664

Family

Binary Alloy

Matrix Element

Hf · 0.750

Related Tasks

Related computation task IDs (5)

aaadbkaw aaadocuq aaadvqnx aaaeqdlk aaafbbsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184713

Reference Citation

The crystal structure and related material properties of Hf3Bi were obtained from the Materials Project database (MP-ID: mp-1184713, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Hf3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32864222
_cell_length_b   6.32864222
_cell_length_c   5.23479300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000232
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Bi
_chemical_formula_sum   'Hf6 Bi2'
_cell_volume   181.57298079
_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
  Hf  Hf0  1  0.16224800  0.32449500  0.25000000  1.0
  Hf  Hf1  1  0.67550500  0.83775200  0.25000000  1.0
  Hf  Hf2  1  0.16224800  0.83775200  0.25000000  1.0
  Hf  Hf3  1  0.83775200  0.67550500  0.75000000  1.0
  Hf  Hf4  1  0.32449500  0.16224800  0.75000000  1.0
  Hf  Hf5  1  0.83775200  0.16224800  0.75000000  1.0
  Bi  Bi6  1  0.33333300  0.66666700  0.75000000  1.0
  Bi  Bi7  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link