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LaTmSe3

Alexandria ALEX

Alex-ID: agm003705648 · Space group: P2_1/m (#11)

Basic Information

Formula
LaTmSe3
Alex-ID
agm003705648
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
280.75
ų
Cell a
4.1460
Å
Cell b
8.1716
Å
Cell c
8.3259
Å
α angle
95.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTmSe3
La
2.00 · 20.0%
Tm
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.9396
eV/atom
Corrected total energy
-59.1377
eV
Raw total energy
-59.1377
eV

Electronic Structure

Indirect band gap
0.6475
eV
Direct band gap
0.6475
eV
DOS at Fermi level
-0.0252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3705_spg11

Decomposition

LaTmSe3

Computed at

2022-04-17 21:14:39.053359

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: agm003705648).

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 agm003705648
data_agm003705648
_cell_length_a     4.14605
_cell_length_b     8.17160
_cell_length_c     8.32595
_cell_angle_alpha  95.56283
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99992
_cell_volume       280.75325
_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 0.25000 0.37518 0.22570 1.00000
  La2 La 0.75000 0.62482 0.77430 1.00000
  Tm1 Tm 0.25001 0.85156 0.33244 1.00000
  Tm2 Tm 0.74999 0.14844 0.66756 1.00000
  Se1 Se 0.75001 0.62666 0.39052 1.00000
  Se2 Se 0.24999 0.37334 0.60948 1.00000
  Se3 Se 0.74999 0.31043 0.96973 1.00000
  Se4 Se 0.25000 0.90817 0.68030 1.00000
  Se5 Se 0.25001 0.68957 0.03027 1.00000
  Se6 Se 0.75000 0.09183 0.31970 1.00000
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