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La(Er3Te4)2

Alexandria ALEX

Alex-ID: agm003701034 · Space group: R-3 (#148)

Basic Information

Formula
La(Er3Te4)2
Alex-ID
agm003701034
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
471.41
ų
Cell a
8.0122
Å
Cell b
8.0122
Å
Cell c
8.0122
Å
α angle
75.33
°
β angle
75.33
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Er3Te4)2
La
1.00 · 6.7%
Er
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1900
eV/atom
Formation energy
-1.1759
eV/atom
Corrected total energy
-75.0770
eV
Raw total energy
-75.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8306
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

La4ErTe5 Er5Te6 ErTe

Computed at

2022-04-13 15:46:42.333782

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: agm003701034).

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 agm003701034
data_agm003701034
_cell_length_a     8.01221
_cell_length_b     8.01221
_cell_length_c     8.01221
_cell_angle_alpha  75.32704
_cell_angle_beta   75.32704
_cell_angle_gamma  75.32704
_cell_volume       471.41330
_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
  Er1 Er 0.55586 0.37163 0.84552 1.00000
  Er2 Er 0.37163 0.84552 0.55586 1.00000
  Er3 Er 0.84552 0.55586 0.37163 1.00000
  Er4 Er 0.44414 0.62837 0.15448 1.00000
  Er5 Er 0.62837 0.15448 0.44414 1.00000
  Er6 Er 0.15448 0.44414 0.62837 1.00000
  Te1 Te 0.70949 0.70949 0.70949 1.00000
  Te2 Te 0.29051 0.29051 0.29051 1.00000
  Te3 Te 0.63082 0.89617 0.19840 1.00000
  Te4 Te 0.89617 0.19840 0.63082 1.00000
  Te5 Te 0.19840 0.63082 0.89617 1.00000
  Te6 Te 0.36918 0.10383 0.80160 1.00000
  Te7 Te 0.10383 0.80160 0.36918 1.00000
  Te8 Te 0.80160 0.36918 0.10383 1.00000
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