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Cs(PaTe2)2

Alexandria ALEX

Alex-ID: agm078720522 · Space group: P2/m (#10)

Basic Information

Formula
Cs(PaTe2)2
Alex-ID
agm078720522
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
310.60
ų
Cell a
7.4220
Å
Cell b
4.3948
Å
Cell c
9.8667
Å
α angle
90.00
°
β angle
105.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(PaTe2)2
Cs
1.00 · 14.3%
Pa
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.9073
eV/atom
Corrected total energy
-38.7713
eV
Raw total energy
-38.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.9665
Total magnetisation
3.0223
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

CsPa2Te5 Pa7Te Cs2Pa2Te5

Computed at

2025-05-29 16:19:58

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: agm078720522).

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 agm078720522
data_agm078720522
_cell_length_a     7.42201
_cell_length_b     4.39476
_cell_length_c     9.86669
_cell_angle_alpha  90.00000
_cell_angle_beta   105.18304
_cell_angle_gamma  90.00000
_cell_volume       310.59769
_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 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.22840 0.50000 0.69366 1.00000
  Te2 Te 0.77160 0.50000 0.30634 1.00000
  Te3 Te 0.26838 0.00000 0.30790 1.00000
  Te4 Te 0.73162 0.00000 0.69210 1.00000
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