Navigation

HEAS Data Platform · Materials Science Database

Pr(SbTe2)2

Alexandria ALEX

Alex-ID: agm096711892 · Space group: P-1 (#2)

Basic Information

Formula
Pr(SbTe2)2
Alex-ID
agm096711892
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
254.36
ų
Cell a
4.7396
Å
Cell b
7.0160
Å
Cell c
7.6953
Å
α angle
89.71
°
β angle
86.26
°
γ angle
94.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SbTe2)2
Pr
1.00 · 14.3%
Sb
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.4321
eV/atom
Corrected total energy
-28.6203
eV
Raw total energy
-28.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sb16Te3 Sb2Te3 Pr8Te15

Computed at

2025-04-11 12:16:36

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: agm096711892).

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 agm096711892
data_agm096711892
_cell_length_a     4.73956
_cell_length_b     7.01598
_cell_length_c     7.69535
_cell_angle_alpha  89.71424
_cell_angle_beta   86.26000
_cell_angle_gamma  94.98625
_cell_volume       254.36479
_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 0.99986 0.50050 0.00011 1.00000
  Sb1 Sb 0.99997 0.00045 0.00027 1.00000
  Sb2 Sb 0.49981 0.99961 0.50041 1.00000
  Te1 Te 0.51732 0.73733 0.18340 1.00000
  Te2 Te 0.95695 0.76544 0.65877 1.00000
  Te3 Te 0.04381 0.23344 0.34038 1.00000
  Te4 Te 0.48228 0.26323 0.81666 1.00000
Get direct link