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Pr4Sb3Se

Alexandria ALEX

Alex-ID: agm040804186 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr4Sb3Se
Alex-ID
agm040804186
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.69
ų
Cell a
7.7782
Å
Cell b
7.7782
Å
Cell c
4.5000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sb3Se
Pr
4.00 · 50.0%
Sb
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.3654
eV/atom
Corrected total energy
-45.9167
eV
Raw total energy
-45.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_652_spg12

Decomposition

Pr4Sb3Se

Computed at

2025-02-26 03:12:52

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: agm040804186).

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 agm040804186
data_agm040804186
_cell_length_a     7.77816
_cell_length_b     7.77816
_cell_length_c     4.50002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46480
_cell_volume       256.68962
_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 0.25273 0.74727 0.00000 1.00000
  Pr2 Pr 0.74727 0.25273 0.00000 1.00000
  Pr3 Pr 0.74587 0.74587 0.50000 1.00000
  Pr4 Pr 0.25413 0.25413 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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