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Pr6Sb5Se

Alexandria ALEX

Alex-ID: agm033719490 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Sb5Se
Alex-ID
agm033719490
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.88
ų
Cell a
10.0894
Å
Cell b
10.0894
Å
Cell c
9.0375
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sb5Se
Pr
6.00 · 50.0%
Sb
5.00 · 41.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.3059
eV/atom
Corrected total energy
-68.4764
eV
Raw total energy
-68.4764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pr6Sb5Se

Computed at

2025-02-28 19:39:00

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: agm033719490).

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 agm033719490
data_agm033719490
_cell_length_a     10.08940
_cell_length_b     10.08940
_cell_length_c     9.03751
_cell_angle_alpha  77.06382
_cell_angle_beta   102.93618
_cell_angle_gamma  154.11600
_cell_volume       390.87980
_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 0.66381 0.33619 0.08188 1.00000
  Pr2 Pr 0.33341 0.66659 0.41646 1.00000
  Pr3 Pr 0.33619 0.66381 0.91812 1.00000
  Pr4 Pr 0.00086 0.99914 0.75429 1.00000
  Pr5 Pr 0.99914 0.00086 0.24571 1.00000
  Pr6 Pr 0.66659 0.33341 0.58354 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.16748 0.83252 0.83482 1.00000
  Sb3 Sb 0.83252 0.16748 0.16518 1.00000
  Sb4 Sb 0.16559 0.83441 0.33186 1.00000
  Sb5 Sb 0.83441 0.16559 0.66814 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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