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PrSeCl

Alexandria ALEX

Alex-ID: agm005653139 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PrSeCl
Alex-ID
agm005653139
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
187.47
ų
Cell a
4.1201
Å
Cell b
4.1201
Å
Cell c
11.4212
Å
α angle
100.39
°
β angle
100.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSeCl
Pr
2.00 · 33.3%
Se
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-2.1913
eV/atom
Corrected total energy
-32.2047
eV
Raw total energy
-32.2047
eV

Electronic Structure

Indirect band gap
1.0058
eV
Direct band gap
1.0080
eV
DOS at Fermi level
-0.0070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_830_spg1

Decomposition

Pr2Se3 PrCl3

Computed at

2023-06-17 04:54:39.137035

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: agm005653139).

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 agm005653139
data_agm005653139
_cell_length_a     4.12014
_cell_length_b     4.12014
_cell_length_c     11.42115
_cell_angle_alpha  100.39151
_cell_angle_beta   100.39152
_cell_angle_gamma  90.00000
_cell_volume       187.46690
_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 0.59114 0.09114 0.18227 1.00000
  Pr2 Pr 0.90886 0.40886 0.81773 1.00000
  Se1 Se 0.04928 0.54928 0.09855 1.00000
  Se2 Se 0.45072 0.95072 0.90145 1.00000
  Cl1 Cl 0.67883 0.67883 0.35766 1.00000
  Cl2 Cl 0.32117 0.32117 0.64234 1.00000
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