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Pm3TeSe2

Alexandria ALEX

Alex-ID: agm036760975 · Space group: Immm (#71)

Basic Information

Formula
Pm3TeSe2
Alex-ID
agm036760975
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.76
ų
Cell a
7.4363
Å
Cell b
7.4363
Å
Cell c
7.4363
Å
α angle
146.54
°
β angle
131.69
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TeSe2
Pm
3.00 · 50.0%
Te
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.6693
eV/atom
Corrected total energy
-34.3908
eV
Raw total energy
-34.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Pm4TeSe3 Pm2TeSe

Computed at

2025-04-13 17:33:05

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: agm036760975).

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 agm036760975
data_agm036760975
_cell_length_a     7.43633
_cell_length_b     7.43633
_cell_length_c     7.43633
_cell_angle_alpha  146.53958
_cell_angle_beta   131.69145
_cell_angle_gamma  60.04062
_cell_volume       167.76327
_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 0.31812 0.31812 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.68188 0.68188 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.16172 0.66172 0.50000 1.00000
  Se2 Se 0.83828 0.33828 0.50000 1.00000
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