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Pr2SbSe

Alexandria ALEX

Alex-ID: agm014134580 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Pr2SbSe
Alex-ID
agm014134580
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
245.02
ų
Cell a
7.6558
Å
Cell b
7.6558
Å
Cell c
7.6558
Å
α angle
131.70
°
β angle
131.70
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SbSe
Pr
4.00 · 50.0%
Sb
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.5188
eV/atom
Corrected total energy
-46.5121
eV
Raw total energy
-46.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Pr5SbSe4 Pr4Sb3Se

Computed at

2024-12-09 16:13:37

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: agm014134580).

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 agm014134580
data_agm014134580
_cell_length_a     7.65582
_cell_length_b     7.65582
_cell_length_c     7.65582
_cell_angle_alpha  131.70282
_cell_angle_beta   131.70282
_cell_angle_gamma  70.69880
_cell_volume       245.02020
_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 0.24636 0.24636 0.00000 1.00000
  Pr2 Pr 0.99636 0.49636 0.50000 1.00000
  Pr3 Pr 0.75364 0.75364 0.00000 1.00000
  Pr4 Pr 0.50364 0.00364 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
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