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Cs3Tb(PSe4)2

Alexandria ALEX

Alex-ID: agm011653968 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs3Tb(PSe4)2
Alex-ID
agm011653968
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,025.66
ų
Cell a
11.5528
Å
Cell b
11.5528
Å
Cell c
10.4361
Å
α angle
75.36
°
β angle
104.64
°
γ angle
59.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tb(PSe4)2
Cs
6.00 · 21.4%
Tb
2.00 · 7.1%
P
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.9146
eV/atom
Corrected total energy
-117.5007
eV
Raw total energy
-117.5007
eV

Electronic Structure

Indirect band gap
1.4351
eV
Direct band gap
1.5529
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

Cs3Tb(PSe4)2

Computed at

2024-12-20 07:38:35

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: agm011653968).

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 agm011653968
data_agm011653968
_cell_length_a     11.55280
_cell_length_b     11.55280
_cell_length_c     10.43613
_cell_angle_alpha  75.35687
_cell_angle_beta   104.64313
_cell_angle_gamma  59.06519
_cell_volume       1025.65894
_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
  Cs1 Cs 0.98562 0.98562 0.25000 1.00000
  Cs2 Cs 0.01438 0.01438 0.75000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.26676 0.26676 0.75000 1.00000
  Cs6 Cs 0.73324 0.73324 0.25000 1.00000
  Tb1 Tb 0.24171 0.24171 0.25000 1.00000
  Tb2 Tb 0.75829 0.75829 0.75000 1.00000
  P1 P 0.65830 0.08522 0.41166 1.00000
  P2 P 0.08522 0.65830 0.08834 1.00000
  P3 P 0.34170 0.91478 0.58834 1.00000
  P4 P 0.91478 0.34170 0.91166 1.00000
  Se1 Se 0.73196 0.22593 0.37743 1.00000
  Se2 Se 0.22593 0.73196 0.12257 1.00000
  Se3 Se 0.26804 0.77407 0.62257 1.00000
  Se4 Se 0.77407 0.26804 0.87743 1.00000
  Se5 Se 0.13857 0.16252 0.46141 1.00000
  Se6 Se 0.16252 0.13857 0.03859 1.00000
  Se7 Se 0.86143 0.83748 0.53859 1.00000
  Se8 Se 0.83748 0.86143 0.96141 1.00000
  Se9 Se 0.46385 0.88102 0.44993 1.00000
  Se10 Se 0.88102 0.46385 0.05007 1.00000
  Se11 Se 0.53615 0.11898 0.55007 1.00000
  Se12 Se 0.11898 0.53615 0.94993 1.00000
  Se13 Se 0.13547 0.50329 0.31084 1.00000
  Se14 Se 0.50329 0.13547 0.18916 1.00000
  Se15 Se 0.86453 0.49671 0.68916 1.00000
  Se16 Se 0.49671 0.86453 0.81084 1.00000
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