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Ce2ErTe3

Alexandria ALEX

Alex-ID: agm005651990 · Space group: C2/m (#12)

Basic Information

Formula
Ce2ErTe3
Alex-ID
agm005651990
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.26
ų
Cell a
7.6418
Å
Cell b
7.7239
Å
Cell c
7.6524
Å
α angle
80.48
°
β angle
60.05
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErTe3
Ce
4.00 · 33.3%
Er
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.3241
eV/atom
Corrected total energy
-67.6005
eV
Raw total energy
-67.6005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
29.1287
Total magnetisation
4.7291
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ce3ErTe4 ErTe

Computed at

2023-08-25 07:17:10.489270

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: agm005651990).

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 agm005651990
data_agm005651990
_cell_length_a     7.64180
_cell_length_b     7.72391
_cell_length_c     7.65240
_cell_angle_alpha  80.48087
_cell_angle_beta   60.04583
_cell_angle_gamma  70.65762
_cell_volume       369.25746
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.83913 0.50000 0.32175 1.00000
  Ce4 Ce 0.16087 0.50000 0.67825 1.00000
  Er1 Er 0.33144 0.00000 0.33712 1.00000
  Er2 Er 0.66856 1.00000 0.66288 1.00000
  Te1 Te 0.57684 0.24270 0.34182 1.00000
  Te2 Te 0.73536 0.76462 1.00000 1.00000
  Te3 Te 0.42316 0.75730 0.65818 1.00000
  Te4 Te 0.08134 0.75730 0.34182 1.00000
  Te5 Te 0.91866 0.24270 0.65818 1.00000
  Te6 Te 0.26464 0.23538 0.00000 1.00000
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