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Pr4SiSe3

Alexandria ALEX

Alex-ID: agm002242517 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4SiSe3
Alex-ID
agm002242517
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.26
ų
Cell a
6.0444
Å
Cell b
6.0444
Å
Cell c
7.4345
Å
α angle
66.02
°
β angle
66.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SiSe3
Pr
4.00 · 50.0%
Si
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6254
eV/atom
Corrected total energy
-48.0339
eV
Raw total energy
-48.0339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0805
eV
DOS at Fermi level
2.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Pr4SiSe3

Computed at

2018-07-05 16:42:17

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: agm002242517).

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 agm002242517
data_agm002242517
_cell_length_a     6.04438
_cell_length_b     6.04438
_cell_length_c     7.43453
_cell_angle_alpha  66.01800
_cell_angle_beta   66.01598
_cell_angle_gamma  90.00048
_cell_volume       222.25650
_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 0.24496 0.24478 0.51261 1.00000
  Pr2 Pr 0.76033 0.76023 0.48193 1.00000
  Pr3 Pr 0.00266 0.50247 0.99726 1.00000
  Pr4 Pr 0.50265 0.00246 0.99726 1.00000
  Si1 Si 0.00265 0.00247 0.99727 1.00000
  Se1 Se 0.50267 0.50246 0.99726 1.00000
  Se2 Se 0.75264 0.25258 0.49726 1.00000
  Se3 Se 0.25268 0.75246 0.49726 1.00000
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