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PrThBiTe2

Alexandria ALEX

Alex-ID: agm005015560 · Space group: I4mm (#107)

Basic Information

Formula
PrThBiTe2
Alex-ID
agm005015560
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
171.58
ų
Cell a
4.6872
Å
Cell b
4.6872
Å
Cell c
8.4838
Å
α angle
106.04
°
β angle
106.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThBiTe2
Pr
1.00 · 20.0%
Th
1.00 · 20.0%
Bi
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4718
eV/atom
Formation energy
-0.6698
eV/atom
Corrected total energy
-25.7198
eV
Raw total energy
-25.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
3.8044
Total magnetisation
0.2569
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Th7Te12 ThBiTe Pr2Te3 Th3Bi4

Computed at

2022-07-05 04:41:57.914204

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: agm005015560).

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 agm005015560
data_agm005015560
_cell_length_a     4.68725
_cell_length_b     4.68725
_cell_length_c     8.48377
_cell_angle_alpha  106.03639
_cell_angle_beta   106.03639
_cell_angle_gamma  90.00000
_cell_volume       171.57836
_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
  Pr1 Pr 0.88447 0.88447 0.76894 1.00000
  Th1 Th 0.11340 0.11340 0.22681 1.00000
  Bi1 Bi 0.50869 0.50869 0.01738 1.00000
  Te1 Te 0.74672 0.24672 0.49344 1.00000
  Te2 Te 0.24672 0.74672 0.49344 1.00000
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