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TbHoTh2Se5

Alexandria ALEX

Alex-ID: agm005157612 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbHoTh2Se5
Alex-ID
agm005157612
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
460.93
ų
Cell a
4.0094
Å
Cell b
8.8242
Å
Cell c
13.3779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoTh2Se5
Tb
2.00 · 11.1%
Ho
2.00 · 11.1%
Th
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-1.5720
eV/atom
Corrected total energy
-111.3141
eV
Raw total energy
-111.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0742
eV
DOS at Fermi level
13.2433
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Tb2(HoSe2)3 Th2Se3 Tb5Se6 Th5Se6

Computed at

2023-01-19 13:51:58.064410

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: agm005157612).

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 agm005157612
data_agm005157612
_cell_length_a     4.00942
_cell_length_b     8.82418
_cell_length_c     13.37794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.13131
_cell_volume       460.93299
_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 0.78465 0.56930 0.51295 1.00000
  Tb2 Tb 0.21535 0.43070 0.01295 1.00000
  Ho1 Ho 0.53578 0.07157 0.95242 1.00000
  Ho2 Ho 0.46422 0.92843 0.45242 1.00000
  Th1 Th 0.85640 0.71279 0.81228 1.00000
  Th2 Th 0.09868 0.19736 0.67254 1.00000
  Th3 Th 0.14360 0.28721 0.31228 1.00000
  Th4 Th 0.90132 0.80264 0.17254 1.00000
  Se1 Se 0.37776 0.75552 0.99808 1.00000
  Se2 Se 0.68415 0.36830 0.85720 1.00000
  Se3 Se 0.48524 0.97049 0.76240 1.00000
  Se4 Se 0.27326 0.54651 0.67133 1.00000
  Se5 Se 0.93672 0.87345 0.58477 1.00000
  Se6 Se 0.62224 0.24448 0.49808 1.00000
  Se7 Se 0.31585 0.63170 0.35720 1.00000
  Se8 Se 0.51476 0.02951 0.26240 1.00000
  Se9 Se 0.72674 0.45349 0.17133 1.00000
  Se10 Se 0.06328 0.12655 0.08477 1.00000
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