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Pr3SbTe3

Alexandria ALEX

Alex-ID: agm003548948 · Space group: R-3 (#148)

Basic Information

Formula
Pr3SbTe3
Alex-ID
agm003548948
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
495.59
ų
Cell a
9.4207
Å
Cell b
9.4207
Å
Cell c
8.4356
Å
α angle
56.06
°
β angle
56.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SbTe3
Pr
6.00 · 42.9%
Sb
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-1.2944
eV/atom
Corrected total energy
-73.9198
eV
Raw total energy
-73.9198
eV

Electronic Structure

Indirect band gap
0.3989
eV
Direct band gap
0.3989
eV
DOS at Fermi level
0.2413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

Pr4Sb3Te PrSbTe Pr2Te3

Computed at

2022-04-04 06:49:48.456184

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: agm003548948).

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 agm003548948
data_agm003548948
_cell_length_a     9.42072
_cell_length_b     9.42072
_cell_length_c     8.43563
_cell_angle_alpha  56.05558
_cell_angle_beta   56.05558
_cell_angle_gamma  60.00000
_cell_volume       495.59027
_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 0.29871 0.53129 0.23676 1.00000
  Pr2 Pr 0.93323 0.29871 0.23676 1.00000
  Pr3 Pr 0.53129 0.93323 0.23676 1.00000
  Pr4 Pr 0.46871 0.06677 0.76324 1.00000
  Pr5 Pr 0.06677 0.70129 0.76324 1.00000
  Pr6 Pr 0.70129 0.46871 0.76324 1.00000
  Sb1 Sb 0.33851 0.33851 0.98447 1.00000
  Sb2 Sb 0.66149 0.66149 0.01553 1.00000
  Te1 Te 0.35460 0.81775 0.72672 1.00000
  Te2 Te 0.81775 0.10093 0.72672 1.00000
  Te3 Te 0.10093 0.35460 0.72672 1.00000
  Te4 Te 0.89907 0.64540 0.27328 1.00000
  Te5 Te 0.18225 0.89907 0.27328 1.00000
  Te6 Te 0.64540 0.18225 0.27328 1.00000
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