BiH3

Traditional Materials TRA

MP-ID: mp-984050 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

BiH3

MP-ID

mp-984050

Elements

Sites

Density

8.8087

g/cm³

Volume

39.97

Å³

Cell a

4.0587

Cell b

4.0587

Cell c

4.0587

α Angle

128.36

β Angle

128.36

γ Angle

76.04

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 17)

2θ	d (Å)	I	hkl
27.90	3.1974	27.2	(1,1,-1)
28.86	3.0941	100.0	(1,0,-1)
35.92	2.4999	28.6	(1,-1,0)
46.09	1.9694	30.2	(2,0,-1)
49.96	1.8255	23.0	(2,1,-2)
51.71	1.7677	10.8	(1,-1,1)
57.66	1.5987	3.9	(2,2,-2)
59.78	1.5470	13.7	(2,0,-2)
60.30	1.5349	26.6	(2,-1,-1)
69.83	1.3469	8.8	(2,2,-3)
74.76	1.2699	14.6	(3,0,-2)
76.16	1.2500	3.5	(2,-2,0)
79.73	1.2027	6.2	(3,2,-3)
81.11	1.1857	6.1	(3,1,-3)
82.94	1.1642	5.7	(3,-1,-1)
83.39	1.1590	5.7	(2,-1,-2)
87.19	1.1180	5.2	(2,-2,1)

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Energy Properties

Formation Energy/atom

0.63600

eV/atom

Energy/atom

-16.58090

eV/atom

Energy above Hull

0.6360

eV/atom

Uncorrected Energy

-2.7468

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

73.332

GPa

G_VRH

26.673

GPa

Young's Modulus E

71.366

GPa

Poisson Ratio ν

0.338

Pugh Ratio K/G

2.749

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-2.631

Lame λ

55.550

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 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

0.521

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadnqoo aaadwnfo aaadxztd aaaetrmf aaafiukp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984050

Reference Citation

The crystal structure and related material properties of BiH3 were obtained from the Materials Project database (MP-ID: mp-984050, 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_BiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05871499
_cell_length_b   4.05871499
_cell_length_c   4.05871499
_cell_angle_alpha   128.36145569
_cell_angle_beta   128.36145569
_cell_angle_gamma   76.04021157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiH3
_chemical_formula_sum   'Bi1 H3'
_cell_volume   39.96525928
_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
  Bi  Bi0  1  0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.75000000  0.25000000  0.50000000  1.0
  H  H2  1  0.25000000  0.75000000  0.50000000  1.0
  H  H3  1  0.50000000  0.50000000  0.00000000  1.0

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