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La2TbTmSe5

Alexandria ALEX

Alex-ID: agm005173556 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La2TbTmSe5
Alex-ID
agm005173556
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
277.16
ų
Cell a
5.0758
Å
Cell b
5.0758
Å
Cell c
10.7579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbTmSe5
La
2.00 · 22.2%
Tb
1.00 · 11.1%
Tm
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4937
eV/atom
Formation energy
-1.4499
eV/atom
Corrected total energy
-49.4606
eV
Raw total energy
-49.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4655
Total magnetisation
0.4185
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

La6TbSe8 La4(TmSe2)11 Tb5Se6 LaSe

Computed at

2023-01-19 13:54:25.246044

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: agm005173556).

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 agm005173556
data_agm005173556
_cell_length_a     5.07581
_cell_length_b     5.07581
_cell_length_c     10.75787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.16376
_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 0.50000 0.50000 0.29877 1.00000
  La2 La 0.50000 0.50000 0.70123 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 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 0.75336 1.00000
  Se4 Se 0.00000 0.00000 0.24664 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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