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La4Er3Te8

Alexandria ALEX

Alex-ID: agm005706324 · Space group: R-3m (#166)

Basic Information

Formula
La4Er3Te8
Alex-ID
agm005706324
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
550.49
ų
Cell a
8.7366
Å
Cell b
8.7366
Å
Cell c
9.7362
Å
α angle
63.34
°
β angle
63.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Er3Te8
La
4.00 · 26.7%
Er
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
-1.2671
eV/atom
Corrected total energy
-77.5387
eV
Raw total energy
-77.5387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3857
Total magnetisation
0.0137
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Er3Te4 LaTe

Computed at

2023-06-29 19:59:47.264693

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: agm005706324).

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 agm005706324
data_agm005706324
_cell_length_a     8.73664
_cell_length_b     8.73664
_cell_length_c     9.73622
_cell_angle_alpha  63.34176
_cell_angle_beta   63.34177
_cell_angle_gamma  59.99999
_cell_volume       550.48540
_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 0.00000 0.00000 1.00000
  La2 La 0.35552 0.35552 0.93344 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.64448 0.64448 0.06656 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.23118 0.23118 0.30646 1.00000
  Te2 Te 0.22920 0.75055 0.26969 1.00000
  Te3 Te 0.75055 0.75055 0.26969 1.00000
  Te4 Te 0.75055 0.22920 0.26969 1.00000
  Te5 Te 0.76882 0.76882 0.69354 1.00000
  Te6 Te 0.77080 0.24945 0.73031 1.00000
  Te7 Te 0.24945 0.24945 0.73031 1.00000
  Te8 Te 0.24945 0.77080 0.73031 1.00000
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