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Pr3Sb2Te

Alexandria ALEX

Alex-ID: agm005651018 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sb2Te
Alex-ID
agm005651018
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.60
ų
Cell a
4.4297
Å
Cell b
9.0421
Å
Cell c
10.9918
Å
α angle
109.18
°
β angle
90.00
°
γ angle
104.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sb2Te
Pr
6.00 · 50.0%
Sb
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-1.2069
eV/atom
Corrected total energy
-65.9598
eV
Raw total energy
-65.9598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
5.5884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

Pr3Sb2Te

Computed at

2023-08-24 17:02:55.331757

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: agm005651018).

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 agm005651018
data_agm005651018
_cell_length_a     4.42968
_cell_length_b     9.04212
_cell_length_c     10.99178
_cell_angle_alpha  109.17832
_cell_angle_beta   90.00000
_cell_angle_gamma  104.17870
_cell_volume       401.59971
_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 0.97035 0.94070 0.19646 1.00000
  Pr2 Pr 0.02965 0.05930 0.80354 1.00000
  Pr3 Pr 0.69706 0.39412 0.13795 1.00000
  Pr4 Pr 0.30294 0.60588 0.86205 1.00000
  Pr5 Pr 0.35669 0.71337 0.47523 1.00000
  Pr6 Pr 0.64331 0.28663 0.52477 1.00000
  Sb1 Sb 0.16526 0.33051 0.32928 1.00000
  Sb2 Sb 0.83474 0.66949 0.67072 1.00000
  Sb3 Sb 0.33490 0.66980 0.17050 1.00000
  Sb4 Sb 0.66510 0.33020 0.82950 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
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