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Cs4PmTm3Se8

Alexandria ALEX

Alex-ID: agm044287712 · Space group: R-3m (#166)

Basic Information

Formula
Cs4PmTm3Se8
Alex-ID
agm044287712
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
525.82
ų
Cell a
9.7102
Å
Cell b
9.7102
Å
Cell c
9.7102
Å
α angle
52.01
°
β angle
52.01
°
γ angle
52.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PmTm3Se8
Cs
4.00 · 25.0%
Pm
1.00 · 6.3%
Tm
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.7084
eV/atom
Corrected total energy
-76.8507
eV
Raw total energy
-76.8507
eV

Electronic Structure

Indirect band gap
1.8193
eV
Direct band gap
1.8193
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CsPmSe2 CsTmSe2

Computed at

2025-02-06 13:43:46

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: agm044287712).

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 agm044287712
data_agm044287712
_cell_length_a     9.71023
_cell_length_b     9.71023
_cell_length_c     9.71023
_cell_angle_alpha  52.01200
_cell_angle_beta   52.01200
_cell_angle_gamma  52.01200
_cell_volume       525.82152
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.76733 0.27993 0.76733 1.00000
  Se2 Se 0.27993 0.76733 0.76733 1.00000
  Se3 Se 0.72750 0.72750 0.72750 1.00000
  Se4 Se 0.76733 0.76733 0.27993 1.00000
  Se5 Se 0.23267 0.23267 0.72007 1.00000
  Se6 Se 0.27250 0.27250 0.27250 1.00000
  Se7 Se 0.72007 0.23267 0.23267 1.00000
  Se8 Se 0.23267 0.72007 0.23267 1.00000
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