Cs3Tb(PSe4)2

Alexandria ALEX

Alex-ID: agm011644009 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs3Tb(PSe4)2

Alex-ID

agm011644009

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

2,041.49

Å³

Cell a

10.0682

Cell b

19.0744

Cell c

10.6944

α angle

90.00

β angle

96.28

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Tb(PSe4)2

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.9284

eV/atom

Corrected total energy

-235.7726

Raw total energy

-235.7726

Electronic Structure

Indirect band gap

1.8782

Direct band gap

1.8868

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C3D8_78_spg14

Decomposition

Cs3Tb(PSe4)2

Computed at

2025-02-01 16:35:18

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: agm011644009).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011644009
data_agm011644009
_cell_length_a     10.06824
_cell_length_b     19.07445
_cell_length_c     10.69443
_cell_angle_alpha  90.00000
_cell_angle_beta   96.28160
_cell_angle_gamma  90.00000
_cell_volume       2041.49375
_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 0.12665 0.27917 0.11148 1.00000
  Cs2 Cs 0.87335 0.77917 0.38852 1.00000
  Cs3 Cs 0.87335 0.72083 0.88852 1.00000
  Cs4 Cs 0.12665 0.22083 0.61148 1.00000
  Cs5 Cs 0.58024 0.20886 0.16429 1.00000
  Cs6 Cs 0.41976 0.70886 0.33571 1.00000
  Cs7 Cs 0.41976 0.79114 0.83571 1.00000
  Cs8 Cs 0.58024 0.29114 0.66429 1.00000
  Cs9 Cs 0.74930 0.45204 0.01731 1.00000
  Cs10 Cs 0.25070 0.95204 0.48269 1.00000
  Cs11 Cs 0.25070 0.54796 0.98269 1.00000
  Cs12 Cs 0.74930 0.04796 0.51731 1.00000
  Tb1 Tb 0.24319 0.01149 0.00658 1.00000
  Tb2 Tb 0.75681 0.51149 0.49342 1.00000
  Tb3 Tb 0.75681 0.98851 0.99342 1.00000
  Tb4 Tb 0.24319 0.48851 0.50658 1.00000
  P1 P 0.98941 0.58977 0.28565 1.00000
  P2 P 0.01059 0.08977 0.21435 1.00000
  P3 P 0.01059 0.41023 0.71435 1.00000
  P4 P 0.98941 0.91023 0.78565 1.00000
  P5 P 0.47183 0.40692 0.29152 1.00000
  P6 P 0.52817 0.90692 0.20848 1.00000
  P7 P 0.52817 0.59308 0.70848 1.00000
  P8 P 0.47183 0.09308 0.79152 1.00000
  Se1 Se 0.07673 0.67688 0.18606 1.00000
  Se2 Se 0.92327 0.17688 0.31394 1.00000
  Se3 Se 0.92327 0.32312 0.81394 1.00000
  Se4 Se 0.07673 0.82312 0.68606 1.00000
  Se5 Se 0.23425 0.08661 0.24772 1.00000
  Se6 Se 0.76575 0.58661 0.25228 1.00000
  Se7 Se 0.76575 0.91339 0.75228 1.00000
  Se8 Se 0.23425 0.41339 0.74772 1.00000
  Se9 Se 0.08342 0.48686 0.24739 1.00000
  Se10 Se 0.91658 0.98686 0.25261 1.00000
  Se11 Se 0.91658 0.51314 0.75261 1.00000
  Se12 Se 0.08342 0.01314 0.74739 1.00000
  Se13 Se 0.01697 0.59697 0.49754 1.00000
  Se14 Se 0.98303 0.09697 0.00246 1.00000
  Se15 Se 0.98303 0.40303 0.50246 1.00000
  Se16 Se 0.01697 0.90303 0.99754 1.00000
  Se17 Se 0.42778 0.38267 0.09043 1.00000
  Se18 Se 0.57222 0.88267 0.40957 1.00000
  Se19 Se 0.57222 0.61733 0.90957 1.00000
  Se20 Se 0.42778 0.11733 0.59043 1.00000
  Se21 Se 0.32275 0.35432 0.40162 1.00000
  Se22 Se 0.67725 0.85432 0.09838 1.00000
  Se23 Se 0.67725 0.64568 0.59838 1.00000
  Se24 Se 0.32275 0.14568 0.90162 1.00000
  Se25 Se 0.68109 0.37721 0.36821 1.00000
  Se26 Se 0.31891 0.87721 0.13179 1.00000
  Se27 Se 0.31891 0.62279 0.63179 1.00000
  Se28 Se 0.68109 0.12279 0.86821 1.00000
  Se29 Se 0.53893 0.02222 0.16587 1.00000
  Se30 Se 0.46107 0.52222 0.33413 1.00000
  Se31 Se 0.46107 0.97778 0.83413 1.00000
  Se32 Se 0.53893 0.47778 0.66587 1.00000

Get direct link