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Ce3Er2TmBi6

Alexandria ALEX

Alex-ID: agm033973382 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Er2TmBi6
Alex-ID
agm033973382
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.52
ų
Cell a
10.1028
Å
Cell b
10.1028
Å
Cell c
9.0317
Å
α angle
77.28
°
β angle
77.28
°
γ angle
25.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er2TmBi6
Ce
3.00 · 25.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.7974
eV/atom
Corrected total energy
-64.2539
eV
Raw total energy
-64.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
20.2031
Total magnetisation
2.4889
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

ErTm3Bi4 CeBi Er3TmBi4

Computed at

2024-08-24 23:43:44.415879

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: agm033973382).

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 agm033973382
data_agm033973382
_cell_length_a     10.10281
_cell_length_b     10.10281
_cell_length_c     9.03167
_cell_angle_alpha  77.27635
_cell_angle_beta   77.27635
_cell_angle_gamma  25.91968
_cell_volume       392.51693
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83314 0.83314 0.83351 1.00000
  Ce3 Ce 0.16686 0.16686 0.16649 1.00000
  Er1 Er 0.83341 0.83341 0.33334 1.00000
  Er2 Er 0.16659 0.16659 0.66666 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.33573 0.33573 0.08822 1.00000
  Bi2 Bi 0.66873 0.66873 0.42159 1.00000
  Bi3 Bi 0.66427 0.66427 0.91178 1.00000
  Bi4 Bi 0.00190 0.00190 0.75583 1.00000
  Bi5 Bi 0.99810 0.99810 0.24417 1.00000
  Bi6 Bi 0.33127 0.33127 0.57841 1.00000
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