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LaTbTe2Se

Alexandria ALEX

Alex-ID: agm021306944 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaTbTe2Se
Alex-ID
agm021306944
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
319.45
ų
Cell a
7.4095
Å
Cell b
7.4095
Å
Cell c
10.3033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbTe2Se
La
2.00 · 20.0%
Tb
2.00 · 20.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6904
eV/atom
Corrected total energy
-55.5718
eV
Raw total energy
-55.5718
eV

Electronic Structure

Indirect band gap
0.1471
eV
Direct band gap
0.6500
eV
DOS at Fermi level
0.1414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Tb2Se3 La2Te3 Tb2Te3

Computed at

2024-12-29 23:59:13

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: agm021306944).

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 agm021306944
data_agm021306944
_cell_length_a     7.40949
_cell_length_b     7.40949
_cell_length_c     10.30330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.61536
_cell_volume       319.45197
_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 0.23145 0.76855 0.25000 1.00000
  La2 La 0.76855 0.23145 0.75000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.85357 0.14643 0.06382 1.00000
  Te2 Te 0.14643 0.85357 0.93618 1.00000
  Te3 Te 0.14643 0.85357 0.56382 1.00000
  Te4 Te 0.85357 0.14643 0.43618 1.00000
  Se1 Se 0.58589 0.41411 0.25000 1.00000
  Se2 Se 0.41411 0.58589 0.75000 1.00000
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