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CeTm2Bi3

Alexandria ALEX

Alex-ID: agm034248088 · Space group: C2/m (#12)

Basic Information

Formula
CeTm2Bi3
Alex-ID
agm034248088
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.44
ų
Cell a
10.0330
Å
Cell b
10.0330
Å
Cell c
8.9788
Å
α angle
77.12
°
β angle
102.88
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm2Bi3
Ce
2.00 · 16.7%
Tm
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.7820
eV/atom
Corrected total energy
-62.4231
eV
Raw total energy
-62.4231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.6392
Total magnetisation
1.6888
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

CeTmBi2 TmBi

Computed at

2024-12-03 00:37:53

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: agm034248088).

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 agm034248088
data_agm034248088
_cell_length_a     10.03296
_cell_length_b     10.03296
_cell_length_c     8.97881
_cell_angle_alpha  77.12330
_cell_angle_beta   102.87670
_cell_angle_gamma  154.09195
_cell_volume       384.43643
_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
  Ce1 Ce 0.83475 0.16525 0.66892 1.00000
  Ce2 Ce 0.16525 0.83475 0.33108 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.83202 0.16798 0.16624 1.00000
  Tm3 Tm 0.16798 0.83202 0.83376 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.33411 0.66589 0.92479 1.00000
  Bi2 Bi 0.66472 0.33528 0.58848 1.00000
  Bi3 Bi 0.66589 0.33411 0.07521 1.00000
  Bi4 Bi 0.99671 0.00329 0.24827 1.00000
  Bi5 Bi 0.00329 0.99671 0.75173 1.00000
  Bi6 Bi 0.33528 0.66472 0.41152 1.00000
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