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Pr6SbTe5

Alexandria ALEX

Alex-ID: agm003676954 · Space group: C2/m (#12)

Basic Information

Formula
Pr6SbTe5
Alex-ID
agm003676954
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.72
ų
Cell a
7.8806
Å
Cell b
7.8484
Å
Cell c
7.8499
Å
α angle
60.01
°
β angle
80.46
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SbTe5
Pr
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.4180
eV/atom
Corrected total energy
-65.5505
eV
Raw total energy
-65.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Pr4SbTe3 PrTe

Computed at

2022-04-10 02:22:16.772649

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: agm003676954).

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 agm003676954
data_agm003676954
_cell_length_a     7.88058
_cell_length_b     7.84843
_cell_length_c     7.84991
_cell_angle_alpha  60.00625
_cell_angle_beta   80.45999
_cell_angle_gamma  70.63802
_cell_volume       396.71524
_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 0.75487 0.08184 0.32642 1.00000
  Pr2 Pr 0.24513 0.59173 0.32642 1.00000
  Pr3 Pr 0.24590 0.24463 1.00000 1.00000
  Pr4 Pr 0.75410 0.75537 0.00000 1.00000
  Pr5 Pr 0.75487 0.40827 0.67358 1.00000
  Pr6 Pr 0.24513 0.91816 0.67358 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.16861 0.66278 1.00000
  Te2 Te 1.00000 0.33344 0.33311 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66656 0.66689 1.00000
  Te5 Te 0.50000 0.83139 0.33722 1.00000
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