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La2TmSe4

Alexandria ALEX

Alex-ID: agm015117656 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2TmSe4
Alex-ID
agm015117656
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.70
ų
Cell a
7.4000
Å
Cell b
4.1798
Å
Cell c
7.4000
Å
α angle
90.00
°
β angle
107.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TmSe4
La
2.00 · 28.6%
Tm
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.9647
eV/atom
Corrected total energy
-42.0420
eV
Raw total energy
-42.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

La4(TmSe2)11 La2Se3 LaSe

Computed at

2025-04-19 04:40:21

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: agm015117656).

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 agm015117656
data_agm015117656
_cell_length_a     7.39997
_cell_length_b     4.17983
_cell_length_c     7.39998
_cell_angle_alpha  90.00000
_cell_angle_beta   107.15697
_cell_angle_gamma  90.00000
_cell_volume       218.70009
_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 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.22207 0.50000 0.22213 1.00000
  Se2 Se 0.75765 0.00000 0.24241 1.00000
  Se3 Se 0.77793 0.50000 0.77787 1.00000
  Se4 Se 0.24235 0.00000 0.75759 1.00000
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