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Cs2PaGaSe5

Alexandria ALEX

Alex-ID: agm005156397 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2PaGaSe5
Alex-ID
agm005156397
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
686.15
ų
Cell a
4.2576
Å
Cell b
10.7154
Å
Cell c
15.3457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaGaSe5
Cs
4.00 · 22.2%
Pa
2.00 · 11.1%
Ga
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-1.1573
eV/atom
Corrected total energy
-84.2196
eV
Raw total energy
-84.2196
eV

Electronic Structure

Indirect band gap
0.4541
eV
Direct band gap
0.5347
eV
DOS at Fermi level
-0.0359
Total magnetisation
0.2166
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

CsPaSe3 CsGaSe2

Computed at

2023-01-07 21:57:31.249520

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: agm005156397).

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 agm005156397
data_agm005156397
_cell_length_a     4.25761
_cell_length_b     10.71544
_cell_length_c     15.34566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.45902
_cell_volume       686.14603
_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 0.87772 0.75544 0.82872 1.00000
  Cs2 Cs 0.12429 0.24858 0.68716 1.00000
  Cs3 Cs 0.12228 0.24456 0.32872 1.00000
  Cs4 Cs 0.87571 0.75142 0.18716 1.00000
  Pa1 Pa 0.80113 0.60225 0.52396 1.00000
  Pa2 Pa 0.19887 0.39775 0.02396 1.00000
  Ga1 Ga 0.57028 0.14057 0.92234 1.00000
  Ga2 Ga 0.42972 0.85943 0.42234 1.00000
  Se1 Se 0.32218 0.64436 0.00765 1.00000
  Se2 Se 0.68952 0.37904 0.89663 1.00000
  Se3 Se 0.51164 0.02328 0.79626 1.00000
  Se4 Se 0.30568 0.61135 0.64163 1.00000
  Se5 Se 0.93846 0.87693 0.51962 1.00000
  Se6 Se 0.67782 0.35564 0.50765 1.00000
  Se7 Se 0.31048 0.62096 0.39663 1.00000
  Se8 Se 0.48836 0.97672 0.29626 1.00000
  Se9 Se 0.69432 0.38865 0.14163 1.00000
  Se10 Se 0.06154 0.12307 0.01962 1.00000
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