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Tm2Th2Bi2C

Alexandria ALEX

Alex-ID: agm023064682 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tm2Th2Bi2C
Alex-ID
agm023064682
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.96
ų
Cell a
4.7957
Å
Cell b
4.7957
Å
Cell c
8.8749
Å
α angle
74.49
°
β angle
105.51
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th2Bi2C
Tm
2.00 · 28.6%
Th
2.00 · 28.6%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.5498
eV/atom
Corrected total energy
-44.6222
eV
Raw total energy
-44.6222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
6.9000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tm3BiC Th5Bi3C Tm5Bi3C

Computed at

2025-06-08 22:37:37

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: agm023064682).

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 agm023064682
data_agm023064682
_cell_length_a     4.79566
_cell_length_b     4.79566
_cell_length_c     8.87495
_cell_angle_alpha  74.49213
_cell_angle_beta   105.50787
_cell_angle_gamma  90.01439
_cell_volume       188.95941
_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
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.15601 0.84399 0.81516 1.00000
  Th2 Th 0.84399 0.15601 0.18484 1.00000
  Bi1 Bi 0.36394 0.63606 0.22495 1.00000
  Bi2 Bi 0.63606 0.36394 0.77505 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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