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Cs(Pr2Te3)2

Alexandria ALEX

Alex-ID: agm003661962 · Space group: I-42m (#121)

Basic Information

Formula
Cs(Pr2Te3)2
Alex-ID
agm003661962
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
433.32
ų
Cell a
8.3735
Å
Cell b
8.3735
Å
Cell c
8.3735
Å
α angle
95.77
°
β angle
116.72
°
γ angle
116.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Pr2Te3)2
Cs
1.00 · 9.1%
Pr
4.00 · 36.4%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
-1.1864
eV/atom
Corrected total energy
-51.8931
eV
Raw total energy
-51.8931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

CsPrTe2 Pr2Te3 Pr5Te6

Computed at

2022-04-08 13:38:02.841526

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: agm003661962).

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 agm003661962
data_agm003661962
_cell_length_a     8.37348
_cell_length_b     8.37348
_cell_length_c     8.37348
_cell_angle_alpha  95.77336
_cell_angle_beta   116.72464
_cell_angle_gamma  116.72464
_cell_volume       433.31959
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.21082 0.59120 1.00000
  Pr2 Pr 0.61962 0.40880 0.40880 1.00000
  Pr3 Pr 0.00000 0.59120 0.21082 1.00000
  Pr4 Pr 0.38038 0.78918 0.78918 1.00000
  Te1 Te 0.00000 0.83918 0.53394 1.00000
  Te2 Te 0.00000 0.53394 0.83918 1.00000
  Te3 Te 0.69476 0.16082 0.16082 1.00000
  Te4 Te 0.50000 0.00000 0.50000 1.00000
  Te5 Te 0.30524 0.46606 0.46606 1.00000
  Te6 Te 0.50000 0.50000 0.00000 1.00000
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