Navigation

HEAS Data Platform · Materials Science Database

LiY2ErTe5

Alexandria ALEX

Alex-ID: agm005152502 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiY2ErTe5
Alex-ID
agm005152502
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
524.04
ų
Cell a
4.3185
Å
Cell b
9.4562
Å
Cell c
13.1807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2ErTe5
Li
2.00 · 11.1%
Y
4.00 · 22.2%
Er
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-1.2382
eV/atom
Corrected total energy
-92.5093
eV
Raw total energy
-92.5093
eV

Electronic Structure

Indirect band gap
0.5698
eV
Direct band gap
0.5698
eV
DOS at Fermi level
-0.2256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

LiErTe2 Y2Te3

Computed at

2023-01-16 04:23:14.393527

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: agm005152502).

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 agm005152502
data_agm005152502
_cell_length_a     4.31852
_cell_length_b     9.45625
_cell_length_c     13.18072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.19950
_cell_volume       524.04089
_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
  Li1 Li 0.55756 0.11511 0.96343 1.00000
  Li2 Li 0.44244 0.88489 0.46343 1.00000
  Y1 Y 0.87255 0.74510 0.79784 1.00000
  Y2 Y 0.10547 0.21093 0.68398 1.00000
  Y3 Y 0.12745 0.25490 0.29784 1.00000
  Y4 Y 0.89453 0.78907 0.18398 1.00000
  Er1 Er 0.80294 0.60588 0.50890 1.00000
  Er2 Er 0.19706 0.39412 0.00890 1.00000
  Te1 Te 0.36204 0.72409 0.99866 1.00000
  Te2 Te 0.68898 0.37796 0.84424 1.00000
  Te3 Te 0.49765 0.99531 0.78352 1.00000
  Te4 Te 0.28157 0.56313 0.66871 1.00000
  Te5 Te 0.95371 0.90742 0.57469 1.00000
  Te6 Te 0.63796 0.27591 0.49866 1.00000
  Te7 Te 0.31102 0.62204 0.34424 1.00000
  Te8 Te 0.50235 0.00469 0.28352 1.00000
  Te9 Te 0.71843 0.43687 0.16871 1.00000
  Te10 Te 0.04629 0.09258 0.07469 1.00000
Get direct link