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CaTm2(ThBi2)3

Alexandria ALEX

Alex-ID: agm004622201 · Space group: C2/m (#12)

Basic Information

Formula
CaTm2(ThBi2)3
Alex-ID
agm004622201
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.66
ų
Cell a
4.5523
Å
Cell b
9.0640
Å
Cell c
10.1385
Å
α angle
102.38
°
β angle
102.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm2(ThBi2)3
Ca
1.00 · 8.3%
Tm
2.00 · 16.7%
Th
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.6939
eV/atom
Corrected total energy
-64.8253
eV
Raw total energy
-64.8253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
5.0294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CaTh3Bi4 TmBi

Computed at

2022-06-26 16:59:31.234981

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: agm004622201).

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 agm004622201
data_agm004622201
_cell_length_a     4.55227
_cell_length_b     9.06398
_cell_length_c     10.13850
_cell_angle_alpha  102.38381
_cell_angle_beta   102.97372
_cell_angle_gamma  90.00000
_cell_volume       397.65839
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83363 0.66691 0.66726 1.00000
  Tm2 Tm 0.16637 0.33309 0.33274 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83581 0.16732 0.67162 1.00000
  Th3 Th 0.16419 0.83268 0.32838 1.00000
  Bi1 Bi 0.33291 0.90848 0.66583 1.00000
  Bi2 Bi 0.66970 0.57683 0.33941 1.00000
  Bi3 Bi 0.66709 0.09152 0.33417 1.00000
  Bi4 Bi 0.00356 0.24921 0.00711 1.00000
  Bi5 Bi 0.99644 0.75079 0.99289 1.00000
  Bi6 Bi 0.33030 0.42317 0.66059 1.00000
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