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La2TmTe4

Alexandria ALEX

Alex-ID: agm013131069 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2TmTe4
Alex-ID
agm013131069
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
263.04
ų
Cell a
7.8736
Å
Cell b
7.8736
Å
Cell c
4.4490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TmTe4
La
2.00 · 28.6%
Tm
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.5179
eV/atom
Corrected total energy
-37.5181
eV
Raw total energy
-37.5181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

La6TmTe8 La(TmTe2)2 La2Te3

Computed at

2025-04-19 09:29:41

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: agm013131069).

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 agm013131069
data_agm013131069
_cell_length_a     7.87363
_cell_length_b     7.87363
_cell_length_c     4.44901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.50563
_cell_volume       263.03841
_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 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.72989 0.72989 0.00000 1.00000
  Te2 Te 0.25354 0.74646 0.50000 1.00000
  Te3 Te 0.27011 0.27011 0.00000 1.00000
  Te4 Te 0.74646 0.25354 0.50000 1.00000
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