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CsPrSiTe4

Alexandria ALEX

Alex-ID: agm005052003 · Space group: P2_1/m (#11)

Basic Information

Formula
CsPrSiTe4
Alex-ID
agm005052003
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
557.01
ų
Cell a
7.3020
Å
Cell b
7.6562
Å
Cell c
10.5344
Å
α angle
90.00
°
β angle
108.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrSiTe4
Cs
2.00 · 14.3%
Pr
2.00 · 14.3%
Si
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.8696
eV/atom
Corrected total energy
-59.4340
eV
Raw total energy
-59.4340
eV

Electronic Structure

Indirect band gap
0.9937
eV
Direct band gap
1.0324
eV
DOS at Fermi level
-0.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_561_spg11

Decomposition

CsPrSiTe4

Computed at

2022-07-16 13:10:08.030775

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: agm005052003).

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 agm005052003
data_agm005052003
_cell_length_a     7.30204
_cell_length_b     7.65615
_cell_length_c     10.53443
_cell_angle_alpha  90.00000
_cell_angle_beta   108.95034
_cell_angle_gamma  90.00000
_cell_volume       557.01305
_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 0.75435 0.75000 0.94023 1.00000
  Cs2 Cs 0.24565 0.25000 0.05977 1.00000
  Pr1 Pr 0.76862 0.75000 0.45016 1.00000
  Pr2 Pr 0.23138 0.25000 0.54984 1.00000
  Si1 Si 0.20937 0.75000 0.32969 1.00000
  Si2 Si 0.79063 0.25000 0.67031 1.00000
  Te1 Te 0.01999 0.50826 0.70815 1.00000
  Te2 Te 0.98001 0.00826 0.29185 1.00000
  Te3 Te 0.98001 0.49174 0.29185 1.00000
  Te4 Te 0.01999 0.99174 0.70815 1.00000
  Te5 Te 0.40514 0.75000 0.17309 1.00000
  Te6 Te 0.59486 0.25000 0.82691 1.00000
  Te7 Te 0.41698 0.75000 0.57287 1.00000
  Te8 Te 0.58302 0.25000 0.42713 1.00000
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