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PmThBiTe2

Alexandria ALEX

Alex-ID: agm005015562 · Space group: I4mm (#107)

Basic Information

Formula
PmThBiTe2
Alex-ID
agm005015562
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
169.24
ų
Cell a
4.6753
Å
Cell b
4.6753
Å
Cell c
8.4186
Å
α angle
106.12
°
β angle
106.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmThBiTe2
Pm
1.00 · 20.0%
Th
1.00 · 20.0%
Bi
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4782
eV/atom
Formation energy
-0.6541
eV/atom
Corrected total energy
-25.6077
eV
Raw total energy
-25.6077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.6619
Total magnetisation
0.3190
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Th7Te12 ThBiTe Pm2Te3 Th3Bi4

Computed at

2022-08-05 02:48:48.054754

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: agm005015562).

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 agm005015562
data_agm005015562
_cell_length_a     4.67535
_cell_length_b     4.67535
_cell_length_c     8.41859
_cell_angle_alpha  106.12179
_cell_angle_beta   106.12179
_cell_angle_gamma  90.00000
_cell_volume       169.23785
_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
  Pm1 Pm 0.88346 0.88346 0.76693 1.00000
  Th1 Th 0.11266 0.11266 0.22532 1.00000
  Bi1 Bi 0.50738 0.50738 0.01477 1.00000
  Te1 Te 0.74825 0.24825 0.49649 1.00000
  Te2 Te 0.24825 0.74825 0.49649 1.00000
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