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Pm2SmThTe5

Alexandria ALEX

Alex-ID: agm005174281 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2SmThTe5
Alex-ID
agm005174281
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
374.43
ų
Cell a
5.6023
Å
Cell b
5.6023
Å
Cell c
11.9301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmThTe5
Pm
2.00 · 22.2%
Sm
1.00 · 11.1%
Th
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7807
eV/atom
Formation energy
-0.6057
eV/atom
Corrected total energy
-42.8064
eV
Raw total energy
-42.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.4892
Total magnetisation
0.6009
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Pm2(SmTe2)3 Pm5Te6 Th7Te12 ThTe

Computed at

2023-03-27 05:04:48.862182

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: agm005174281).

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 agm005174281
data_agm005174281
_cell_length_a     5.60225
_cell_length_b     5.60225
_cell_length_c     11.93008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.42841
_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 0.50000 0.50000 0.35205 1.00000
  Pm2 Pm 0.50000 0.50000 0.64795 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.75506 1.00000
  Te4 Te 0.00000 0.00000 0.24494 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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