BiSe
Traditional Materials TRAMP-ID: mp-1063764 · Space group: C2/m (#12)
Basic Information
Formula
BiSe
MP-ID
mp-1063764
Elements
2
Sites
4
Density
4.2900
g/cm³
Volume
222.91
ų
Cell a
4.2128
Å
Cell b
4.2128
Å
Cell c
12.9046
Å
α Angle
80.64
°
β Angle
80.64
°
γ Angle
89.80
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.04 | 12.5599 | 100.0 | (0,0,1) |
| 21.22 | 4.1866 | 9.3 | (0,0,3) |
| 21.38 | 4.1555 | 1.2 | (1,0,0) |
| 21.39 | 4.1539 | 2.0 | (1,0,1) |
| 23.63 | 3.7651 | 5.8 | (1,0,-1) |
| 23.65 | 3.7615 | 6.3 | (1,0,2) |
| 27.62 | 3.2300 | 2.2 | (1,0,-2) |
| 27.65 | 3.2261 | 2.0 | (1,0,3) |
| 28.42 | 3.1400 | 8.0 | (0,0,4) |
| 29.94 | 2.9840 | 8.1 | (1,1,1) |
| 30.05 | 2.9737 | 8.0 | (1,-1,0) |
| 30.79 | 2.9043 | 3.8 | (1,1,0) |
| 30.81 | 2.9021 | 3.5 | (1,1,2) |
| 30.90 | 2.8937 | 7.2 | (1,-1,1) |
| 35.74 | 2.5120 | 1.7 | (0,0,5) |
| 36.96 | 2.4319 | 2.3 | (1,1,-2) |
| 37.02 | 2.4280 | 2.3 | (1,1,4) |
| 37.08 | 2.4244 | 4.6 | (1,-1,3) |
| 38.68 | 2.3281 | 2.2 | (1,0,-4) |
| 38.72 | 2.3255 | 2.6 | (1,0,5) |
| 41.72 | 2.1649 | 3.0 | (1,1,-3) |
| 41.80 | 2.1612 | 2.7 | (1,1,5) |
| 41.84 | 2.1591 | 5.7 | (1,-1,4) |
| 42.94 | 2.1064 | 6.1 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.09126
eV/atom
Energy/atom
-36.49817
eV/atom
Energy above Hull
0.2705
eV/atom
Uncorrected Energy
-3.7444
eV/atom
Volume/atom
55.73
ų
c/a Ratio
3.0632
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.364
Family
Binary Alloy
Matrix Element
Bi · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1063764
Reference Citation
The crystal structure and related material properties of BiSe were obtained from the Materials Project database (MP-ID: mp-1063764, 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_BiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21277245
_cell_length_b 4.21277245
_cell_length_c 12.90459731
_cell_angle_alpha 80.64124761
_cell_angle_beta 80.64124761
_cell_angle_gamma 89.80152425
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSe
_chemical_formula_sum 'Bi2 Se2'
_cell_volume 222.90532527
_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
Bi Bi0 1 0.68547100 0.68547100 0.13619100 1.0
Bi Bi1 1 0.31452900 0.31452900 0.86380900 1.0
Se Se2 1 0.80657300 0.80657300 0.89732300 1.0
Se Se3 1 0.19342700 0.19342700 0.10267700 1.0
