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TbCe3(HoSe3)2

Alexandria ALEX

Alex-ID: agm035484563 · Space group: C2/m (#12)

Basic Information

Formula
TbCe3(HoSe3)2
Alex-ID
agm035484563
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.02
ų
Cell a
9.2429
Å
Cell b
9.2429
Å
Cell c
8.3227
Å
α angle
77.30
°
β angle
102.70
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3(HoSe3)2
Tb
1.00 · 8.3%
Ce
3.00 · 25.0%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.7886
eV/atom
Corrected total energy
-73.9975
eV
Raw total energy
-73.9975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.2380
Total magnetisation
2.8343
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb3Ce2Se5 TbCe3Se4 Ce2Ho3Se5

Computed at

2024-12-23 14:38:47

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: agm035484563).

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 agm035484563
data_agm035484563
_cell_length_a     9.24286
_cell_length_b     9.24286
_cell_length_c     8.32268
_cell_angle_alpha  77.30041
_cell_angle_beta   102.69959
_cell_angle_gamma  154.33471
_cell_volume       300.01801
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83530 0.16470 0.16403 1.00000
  Ce3 Ce 0.16470 0.83530 0.83597 1.00000
  Ho1 Ho 0.16724 0.83276 0.33154 1.00000
  Ho2 Ho 0.83276 0.16724 0.66846 1.00000
  Se1 Se 0.66725 0.33275 0.57554 1.00000
  Se2 Se 0.33209 0.66791 0.90564 1.00000
  Se3 Se 0.33275 0.66725 0.42446 1.00000
  Se4 Se 0.99543 0.00457 0.74061 1.00000
  Se5 Se 0.00457 0.99543 0.25939 1.00000
  Se6 Se 0.66791 0.33209 0.09436 1.00000
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