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CeTm3Bi2

Alexandria ALEX

Alex-ID: agm003427331 · Space group: C2/m (#12)

Basic Information

Formula
CeTm3Bi2
Alex-ID
agm003427331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.92
ų
Cell a
4.6580
Å
Cell b
8.0860
Å
Cell c
11.3362
Å
α angle
113.44
°
β angle
90.00
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm3Bi2
Ce
2.00 · 16.7%
Tm
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.4546
eV/atom
Corrected total energy
-59.6760
eV
Raw total energy
-59.6760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
22.7507
Total magnetisation
2.1807
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

Tm5Bi3 CeTmBi Tm

Computed at

2022-02-12 20:42:08.396891

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: agm003427331).

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 agm003427331
data_agm003427331
_cell_length_a     4.65796
_cell_length_b     8.08596
_cell_length_c     11.33621
_cell_angle_alpha  113.44249
_cell_angle_beta   90.00000
_cell_angle_gamma  106.73991
_cell_volume       371.92148
_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 0.86755 0.73511 0.93718 1.00000
  Ce2 Ce 0.13245 0.26489 0.06282 1.00000
  Tm1 Tm 0.28363 0.56725 0.61433 1.00000
  Tm2 Tm 0.95736 0.91472 0.63974 1.00000
  Tm3 Tm 0.62022 0.24043 0.62105 1.00000
  Tm4 Tm 0.37978 0.75957 0.37895 1.00000
  Tm5 Tm 0.04264 0.08528 0.36026 1.00000
  Tm6 Tm 0.71637 0.43275 0.38567 1.00000
  Bi1 Bi 0.49709 0.99417 0.84518 1.00000
  Bi2 Bi 0.50291 0.00583 0.15482 1.00000
  Bi3 Bi 0.79745 0.59489 0.17123 1.00000
  Bi4 Bi 0.20255 0.40511 0.82877 1.00000
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