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Pr2SbTe

Alexandria ALEX

Alex-ID: agm033872879 · Space group: Fd-3m (#227)

Basic Information

Formula
Pr2SbTe
Alex-ID
agm033872879
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
533.52
ų
Cell a
9.1038
Å
Cell b
9.1038
Å
Cell c
9.1038
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SbTe
Pr
8.00 · 50.0%
Sb
4.00 · 25.0%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.3573
eV/atom
Corrected total energy
-89.0446
eV
Raw total energy
-89.0446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10435_spg141

Decomposition

Pr2SbTe

Computed at

2024-12-04 10:26:55

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: agm033872879).

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 agm033872879
data_agm033872879
_cell_length_a     9.10376
_cell_length_b     9.10376
_cell_length_c     9.10376
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       533.51546
_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 0.37825 0.37825 0.86524 1.00000
  Pr2 Pr 0.37825 0.86524 0.37825 1.00000
  Pr3 Pr 0.87175 0.38476 0.87175 1.00000
  Pr4 Pr 0.87175 0.87175 0.38476 1.00000
  Pr5 Pr 0.86524 0.37825 0.37825 1.00000
  Pr6 Pr 0.37825 0.37825 0.37825 1.00000
  Pr7 Pr 0.87175 0.87175 0.87175 1.00000
  Pr8 Pr 0.38476 0.87175 0.87175 1.00000
  Sb1 Sb 0.62500 0.62500 0.12500 1.00000
  Sb2 Sb 0.62500 0.12500 0.62500 1.00000
  Sb3 Sb 0.62500 0.62500 0.62500 1.00000
  Sb4 Sb 0.12500 0.62500 0.62500 1.00000
  Te1 Te 0.12500 0.12500 0.12500 1.00000
  Te2 Te 0.62500 0.12500 0.12500 1.00000
  Te3 Te 0.12500 0.12500 0.62500 1.00000
  Te4 Te 0.12500 0.62500 0.12500 1.00000
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