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Pr4Sb3Se

Alexandria ALEX

Alex-ID: agm006014286 · Space group: P2/c (#13)

Basic Information

Formula
Pr4Sb3Se
Alex-ID
agm006014286
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
513.21
ų
Cell a
7.7787
Å
Cell b
7.7729
Å
Cell c
9.0052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sb3Se
Pr
8.00 · 50.0%
Sb
6.00 · 37.5%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3687
eV/atom
Corrected total energy
-91.8868
eV
Raw total energy
-91.8868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pr4Sb3Se

Computed at

2023-10-05 14:28:18.355062

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: agm006014286).

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 agm006014286
data_agm006014286
_cell_length_a     7.77866
_cell_length_b     7.77288
_cell_length_c     9.00518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.51222
_cell_volume       513.20739
_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 0.99687 0.24778 0.62746 1.00000
  Pr2 Pr 0.50080 0.24558 0.87753 1.00000
  Pr3 Pr 0.49687 0.24778 0.37254 1.00000
  Pr4 Pr 0.00080 0.24558 0.12247 1.00000
  Pr5 Pr 0.99920 0.75442 0.87753 1.00000
  Pr6 Pr 0.50313 0.75222 0.62746 1.00000
  Pr7 Pr 0.49920 0.75442 0.12247 1.00000
  Pr8 Pr 0.00313 0.75222 0.37254 1.00000
  Sb1 Sb 0.75000 0.00000 0.37357 1.00000
  Sb2 Sb 0.25000 0.00000 0.62643 1.00000
  Sb3 Sb 0.75000 0.50000 0.62589 1.00000
  Sb4 Sb 0.75000 0.50000 0.12446 1.00000
  Sb5 Sb 0.25000 0.50000 0.37411 1.00000
  Sb6 Sb 0.25000 0.50000 0.87554 1.00000
  Se1 Se 0.75000 0.00000 0.87686 1.00000
  Se2 Se 0.25000 0.00000 0.12314 1.00000
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