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La6ErTe8

Alexandria ALEX

Alex-ID: agm005997828 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
La6ErTe8
Alex-ID
agm005997828
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
535.67
ų
Cell a
9.1160
Å
Cell b
9.1160
Å
Cell c
9.1160
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6ErTe8
La
6.00 · 40.0%
Er
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5682
eV/atom
Corrected total energy
-82.7841
eV
Raw total energy
-82.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0670
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

La6ErTe8

Computed at

2023-08-31 17:06:40.010778

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: agm005997828).

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 agm005997828
data_agm005997828
_cell_length_a     9.11599
_cell_length_b     9.11599
_cell_length_c     9.11599
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       535.66869
_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 0.00000 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  La5 La 0.00000 0.50000 0.00000 1.00000
  La6 La 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
  Te2 Te 0.25000 0.25000 0.25000 1.00000
  Te3 Te 0.75693 0.24307 0.24307 1.00000
  Te4 Te 0.24307 0.75693 0.75693 1.00000
  Te5 Te 0.24307 0.24307 0.75693 1.00000
  Te6 Te 0.75693 0.75693 0.24307 1.00000
  Te7 Te 0.75693 0.24307 0.75693 1.00000
  Te8 Te 0.24307 0.75693 0.24307 1.00000
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