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Cs2Sr(PaTe3)2

Alexandria ALEX

Alex-ID: agm033573434 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sr(PaTe3)2
Alex-ID
agm033573434
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
502.90
ų
Cell a
7.9836
Å
Cell b
7.9836
Å
Cell c
9.4885
Å
α angle
82.49
°
β angle
97.51
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(PaTe3)2
Cs
2.00 · 18.2%
Sr
1.00 · 9.1%
Pa
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.1196
eV/atom
Corrected total energy
-53.5654
eV
Raw total energy
-53.5654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.3756
Total magnetisation
2.0020
μB

Additional Information

Prototype ID

AB2C2D6_291_spg12

Decomposition

Cs2Pa2Te5 SrTe

Computed at

2024-12-23 19:25:35

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: agm033573434).

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 agm033573434
data_agm033573434
_cell_length_a     7.98359
_cell_length_b     7.98359
_cell_length_c     9.48849
_cell_angle_alpha  82.49102
_cell_angle_beta   97.50898
_cell_angle_gamma  59.53581
_cell_volume       502.90186
_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 0.83941 0.83941 0.00000 1.00000
  Cs2 Cs 0.16059 0.16059 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33399 0.33399 0.50000 1.00000
  Pa2 Pa 0.66601 0.66601 0.50000 1.00000
  Te1 Te 0.29909 0.70091 0.30698 1.00000
  Te2 Te 0.58354 0.05898 0.30905 1.00000
  Te3 Te 0.70091 0.29909 0.69302 1.00000
  Te4 Te 0.94102 0.41646 0.30905 1.00000
  Te5 Te 0.41646 0.94102 0.69095 1.00000
  Te6 Te 0.05898 0.58354 0.69095 1.00000
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