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La3TmSe6

Alexandria ALEX

Alex-ID: agm003572035 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La3TmSe6
Alex-ID
agm003572035
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
595.54
ų
Cell a
7.1295
Å
Cell b
7.8304
Å
Cell c
10.6723
Å
α angle
90.00
°
β angle
91.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TmSe6
La
6.00 · 30.0%
Tm
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-1.9494
eV/atom
Corrected total energy
-119.3823
eV
Raw total energy
-119.3823
eV

Electronic Structure

Indirect band gap
1.9193
eV
Direct band gap
1.9193
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

LaTmSe3 La2Se3

Computed at

2022-04-01 17:00:24.913074

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: agm003572035).

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 agm003572035
data_agm003572035
_cell_length_a     7.12954
_cell_length_b     7.83040
_cell_length_c     10.67233
_cell_angle_alpha  90.00000
_cell_angle_beta   91.69665
_cell_angle_gamma  90.00000
_cell_volume       595.54492
_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 0.54093 0.90143 0.74543 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.45907 0.09857 0.25457 1.00000
  La4 La 0.04093 0.59857 0.24543 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  La6 La 0.95907 0.40143 0.75457 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.68351 0.17988 0.92100 1.00000
  Se2 Se 0.66697 0.19003 0.57601 1.00000
  Se3 Se 0.65363 0.44084 0.26014 1.00000
  Se4 Se 0.34637 0.55916 0.73986 1.00000
  Se5 Se 0.33303 0.80997 0.42399 1.00000
  Se6 Se 0.31649 0.82012 0.07900 1.00000
  Se7 Se 0.18351 0.32012 0.42100 1.00000
  Se8 Se 0.16697 0.30997 0.07601 1.00000
  Se9 Se 0.15363 0.05916 0.76014 1.00000
  Se10 Se 0.84637 0.94084 0.23986 1.00000
  Se11 Se 0.83303 0.69003 0.92399 1.00000
  Se12 Se 0.81649 0.67988 0.57900 1.00000
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