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CeEr2Te3

Alexandria ALEX

Alex-ID: agm034391410 · Space group: I4/mmm (#139)

Basic Information

Formula
CeEr2Te3
Alex-ID
agm034391410
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.82
ų
Cell a
9.7900
Å
Cell b
9.7900
Å
Cell c
9.7900
Å
α angle
154.17
°
β angle
154.17
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr2Te3
Ce
1.00 · 16.7%
Er
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-1.2633
eV/atom
Corrected total energy
-32.0644
eV
Raw total energy
-32.0644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.8269
Total magnetisation
1.2771
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Ce3ErTe4 ErTe

Computed at

2025-04-13 18:18:21

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: agm034391410).

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 agm034391410
data_agm034391410
_cell_length_a     9.78998
_cell_length_b     9.78998
_cell_length_c     9.78998
_cell_angle_alpha  154.17498
_cell_angle_beta   154.17498
_cell_angle_gamma  36.84533
_cell_volume       177.81516
_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
  Er1 Er 0.33933 0.33933 0.00000 1.00000
  Er2 Er 0.66067 0.66067 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.17273 0.17273 0.00000 1.00000
  Te3 Te 0.82727 0.82727 0.00000 1.00000
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