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La4ErTe7

Alexandria ALEX

Alex-ID: agm006074209 · Space group: Cm (#8)

Basic Information

Formula
La4ErTe7
Alex-ID
agm006074209
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
427.74
ų
Cell a
4.4206
Å
Cell b
7.7502
Å
Cell c
13.4825
Å
α angle
104.32
°
β angle
90.00
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ErTe7
La
4.00 · 33.3%
Er
1.00 · 8.3%
Te
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.5385
eV/atom
Corrected total energy
-64.7265
eV
Raw total energy
-64.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

La6ErTe8 Er3Te4 La2Te3

Computed at

2023-08-14 19:38:32.676907

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: agm006074209).

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 agm006074209
data_agm006074209
_cell_length_a     4.42056
_cell_length_b     7.75017
_cell_length_c     13.48248
_cell_angle_alpha  104.31619
_cell_angle_beta   90.00000
_cell_angle_gamma  106.57029
_cell_volume       427.74093
_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 0.69977 0.39953 0.80646 1.00000
  La2 La 0.30227 0.60454 0.19410 1.00000
  La3 La 0.99992 0.99984 0.99610 1.00000
  La4 La 0.11294 0.22588 0.42967 1.00000
  Er1 Er 0.88427 0.76854 0.57503 1.00000
  Te1 Te 0.74297 0.48593 0.35734 1.00000
  Te2 Te 0.27027 0.54054 0.64999 1.00000
  Te3 Te 0.33751 0.67503 0.94998 1.00000
  Te4 Te 0.66194 0.32389 0.05050 1.00000
  Te5 Te 0.03500 0.07001 0.77422 1.00000
  Te6 Te 0.96350 0.92700 0.21619 1.00000
  Te7 Te 0.48964 0.97928 0.50041 1.00000
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