Ca3Bi2

Traditional Materials TRA

MP-ID: mp-1013735 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3Bi2

MP-ID

mp-1013735

Elements

Sites

Density

4.3736

g/cm³

Volume

204.34

Å³

Cell a

5.8900

Cell b

5.8900

Cell c

5.8900

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
15.04	5.8900	1.7	(1,0,0)
21.33	4.1649	100.0	(1,1,0)
26.21	3.4006	5.2	(1,1,1)
30.35	2.9450	46.2	(2,0,0)
37.40	2.4046	50.4	(2,1,1)
43.46	2.0824	34.7	(2,2,0)
48.90	1.8626	24.2	(3,1,0)
51.46	1.7759	2.1	(3,1,1)
53.92	1.7003	12.2	(2,2,2)
58.65	1.5742	28.6	(3,2,1)
63.14	1.4725	5.7	(4,0,0)
67.46	1.3883	14.4	(3,3,0)
71.65	1.3170	15.8	(4,2,0)
75.75	1.2558	7.1	(3,3,2)
79.76	1.2023	11.9	(4,2,2)
83.73	1.1551	16.9	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.64512

eV/atom

Energy/atom

-28.26900

eV/atom

Energy above Hull

0.3634

eV/atom

Uncorrected Energy

-3.2266

eV/atom

Volume/atom

40.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.467

Family

Binary Alloy

Matrix Element

Ca · 0.600

Related Tasks

Related computation task IDs (5)

aaadofik aaadvtwh aaadxtwg aaaepdtk aaafbbrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013735

Reference Citation

The crystal structure and related material properties of Ca3Bi2 were obtained from the Materials Project database (MP-ID: mp-1013735, 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_Ca3Bi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89000000
_cell_length_b   5.89000000
_cell_length_c   5.89000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Bi2
_chemical_formula_sum   'Ca3 Bi2'
_cell_volume   204.33646900
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi4  1  0.50000000  0.50000000  0.50000000  1.0

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