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LaTbPr2Se5

Alexandria ALEX

Alex-ID: agm005157571 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTbPr2Se5
Alex-ID
agm005157571
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
296.63
ų
Cell a
5.1766
Å
Cell b
5.1766
Å
Cell c
11.0695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbPr2Se5
La
1.00 · 11.1%
Tb
1.00 · 11.1%
Pr
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5689
eV/atom
Formation energy
-1.3530
eV/atom
Corrected total energy
-48.7579
eV
Raw total energy
-48.7579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.7660
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

La3TbPr3Se8 La2Se3 Tb3(PrSe3)2 Pr5Se6

Computed at

2023-01-19 13:54:24.446057

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: agm005157571).

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 agm005157571
data_agm005157571
_cell_length_a     5.17660
_cell_length_b     5.17660
_cell_length_c     11.06952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.63177
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.32923 1.00000
  Pr2 Pr 0.50000 0.50000 0.67077 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.74959 1.00000
  Se4 Se 0.00000 0.00000 0.25041 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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