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Th2Cu2Bi

Alexandria ALEX

Alex-ID: agm032132136 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th2Cu2Bi
Alex-ID
agm032132136
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.36
ų
Cell a
7.2137
Å
Cell b
7.2137
Å
Cell c
4.0056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Cu2Bi
Th
2.00 · 40.0%
Cu
2.00 · 40.0%
Bi
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.3284
eV/atom
Corrected total energy
-28.6878
eV
Raw total energy
-28.6878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

ThCu2 Th3Bi4 Th5CuBi3

Computed at

2025-04-16 19:42:10

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032132136).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm032132136
data_agm032132136
_cell_length_a     7.21375
_cell_length_b     7.21375
_cell_length_c     4.00558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.72883
_cell_volume       120.36471
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.86550 0.13450 0.50000 1.00000
  Th2 Th 0.13450 0.86550 0.50000 1.00000
  Cu1 Cu 0.29401 0.70599 0.00000 1.00000
  Cu2 Cu 0.70599 0.29401 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
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