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Cs2PrThTe4

Alexandria ALEX

Alex-ID: agm034331790 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Cs2PrThTe4
Alex-ID
agm034331790
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
334.17
ų
Cell a
7.9990
Å
Cell b
4.6165
Å
Cell c
9.4326
Å
α angle
90.00
°
β angle
106.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PrThTe4
Cs
2.00 · 25.0%
Pr
1.00 · 12.5%
Th
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.2935
eV/atom
Corrected total energy
-36.8342
eV
Raw total energy
-36.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3517
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Cs2ThTe3 CsPrTe2 ThTe

Computed at

2025-07-01 12:21:56

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: agm034331790).

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 agm034331790
data_agm034331790
_cell_length_a     7.99905
_cell_length_b     4.61647
_cell_length_c     9.43259
_cell_angle_alpha  90.00000
_cell_angle_beta   106.38963
_cell_angle_gamma  90.00000
_cell_volume       334.16702
_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 0.50000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.77225 0.50000 0.30207 1.00000
  Te2 Te 0.22775 0.50000 0.69793 1.00000
  Te3 Te 0.73922 0.00000 0.69883 1.00000
  Te4 Te 0.26078 0.00000 0.30117 1.00000
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