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Cs3Er2PaSe6

Alexandria ALEX

Alex-ID: agm004639082 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Er2PaSe6
Alex-ID
agm004639082
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.27
ų
Cell a
7.3417
Å
Cell b
7.3417
Å
Cell c
8.7519
Å
α angle
98.03
°
β angle
98.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Er2PaSe6
Cs
3.00 · 25.0%
Er
2.00 · 16.7%
Pa
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-1.5481
eV/atom
Corrected total energy
-60.7150
eV
Raw total energy
-60.7150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.8704
Total magnetisation
-1.6477
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Cs3PaSe4 CsErSe2 PaSe

Computed at

2022-07-02 06:58:11.338047

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: agm004639082).

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 agm004639082
data_agm004639082
_cell_length_a     7.34168
_cell_length_b     7.34168
_cell_length_c     8.75191
_cell_angle_alpha  98.03200
_cell_angle_beta   98.03200
_cell_angle_gamma  119.99666
_cell_volume       392.26887
_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 0.16706 0.83294 0.50000 1.00000
  Cs2 Cs 0.83294 0.16706 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33339 0.66661 0.00000 1.00000
  Er2 Er 0.66661 0.33339 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93807 0.60287 0.81407 1.00000
  Se2 Se 0.72686 0.72686 0.18605 1.00000
  Se3 Se 0.06193 0.39713 0.18593 1.00000
  Se4 Se 0.60287 0.93807 0.81407 1.00000
  Se5 Se 0.27314 0.27314 0.81395 1.00000
  Se6 Se 0.39713 0.06193 0.18593 1.00000
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