Navigation

HEAS Data Platform · Materials Science Database

LaTb3(PrSe3)2

Alexandria ALEX

Alex-ID: agm032148805 · Space group: C2/m (#12)

Basic Information

Formula
LaTb3(PrSe3)2
Alex-ID
agm032148805
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.72
ų
Cell a
7.2046
Å
Cell b
7.2046
Å
Cell c
7.3556
Å
α angle
80.62
°
β angle
99.38
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3(PrSe3)2
La
1.00 · 8.3%
Tb
3.00 · 25.0%
Pr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.8381
eV/atom
Corrected total energy
-71.3930
eV
Raw total energy
-71.3930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.8832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tb4PrSe5 La2Tb3Se5 LaPr2Se3

Computed at

2025-02-03 03:46:12

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: agm032148805).

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 agm032148805
data_agm032148805
_cell_length_a     7.20460
_cell_length_b     7.20460
_cell_length_c     7.35562
_cell_angle_alpha  80.62202
_cell_angle_beta   99.37798
_cell_angle_gamma  59.76384
_cell_volume       311.71996
_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 0.50000 1.00000
  Tb1 Tb 0.16762 0.16762 0.00000 1.00000
  Tb2 Tb 0.83238 0.83238 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.33228 0.33228 0.50000 1.00000
  Pr2 Pr 0.66772 0.66772 0.50000 1.00000
  Se1 Se 0.42243 0.91084 0.76616 1.00000
  Se2 Se 0.24524 0.75476 0.23432 1.00000
  Se3 Se 0.57757 0.08916 0.23384 1.00000
  Se4 Se 0.08916 0.57757 0.76616 1.00000
  Se5 Se 0.75476 0.24524 0.76568 1.00000
  Se6 Se 0.91084 0.42243 0.23384 1.00000
Get direct link