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TbTlPtSe3

Alexandria ALEX

Alex-ID: agm002355293 · Space group: Cmcm (#63)

Basic Information

Formula
TbTlPtSe3
Alex-ID
agm002355293
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
325.24
ų
Cell a
3.9746
Å
Cell b
8.1726
Å
Cell c
10.3226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTlPtSe3
Tl
2.00 · 16.7%
Tb
2.00 · 16.7%
Se
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.8847
eV/atom
Corrected total energy
-57.7336
eV
Raw total energy
-57.7336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
5.6657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Tb2Se3 TbPt3 TlPt2Se3 TbTlSe2

Computed at

2019-03-02 15:25:46

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: agm002355293).

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 agm002355293
data_agm002355293
_cell_length_a     3.97457
_cell_length_b     8.17261
_cell_length_c     10.32255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.07064
_cell_volume       325.24342
_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
  Tl1 Tl 0.23827 0.47698 0.25000 1.00000
  Tl2 Tl 0.76173 0.52303 0.75000 1.00000
  Tb1 Tb 0.00000 0.00001 0.49999 1.00000
  Tb2 Tb 0.00000 0.00001 0.00001 1.00000
  Se1 Se 0.62377 0.24763 0.07529 1.00000
  Se2 Se 0.37624 0.75237 0.92472 1.00000
  Se3 Se 0.37624 0.75237 0.57528 1.00000
  Se4 Se 0.62377 0.24763 0.42471 1.00000
  Se5 Se 0.08686 0.17368 0.75000 1.00000
  Se6 Se 0.91314 0.82633 0.25000 1.00000
  Pt1 Pt 0.48793 0.97579 0.75000 1.00000
  Pt2 Pt 0.51207 0.02421 0.25000 1.00000
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