Navigation

HEAS Data Platform · Materials Science Database

Ce(ErTe)2

Alexandria ALEX

Alex-ID: agm003402012 · Space group: C2/c (#15)

Basic Information

Formula
Ce(ErTe)2
Alex-ID
agm003402012
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
314.46
ų
Cell a
7.8917
Å
Cell b
7.8917
Å
Cell c
5.9701
Å
α angle
109.80
°
β angle
109.80
°
γ angle
98.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ErTe)2
Ce
2.00 · 20.0%
Er
4.00 · 40.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.7724
eV/atom
Corrected total energy
-50.4104
eV
Raw total energy
-50.4104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
20.9741
Total magnetisation
2.4112
μB

Additional Information

Prototype ID

AB2C2_1390_spg74

Decomposition

Ce3ErTe4 Er3Te ErTe

Computed at

2022-02-12 02:21:55.965847

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: agm003402012).

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 agm003402012
data_agm003402012
_cell_length_a     7.89169
_cell_length_b     7.89169
_cell_length_c     5.97009
_cell_angle_alpha  109.79894
_cell_angle_beta   109.79894
_cell_angle_gamma  98.44244
_cell_volume       314.45871
_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 0.90027 0.59973 0.75000 1.00000
  Ce2 Ce 0.09973 0.40027 0.25000 1.00000
  Er1 Er 0.21864 0.89841 0.51889 1.00000
  Er2 Er 0.39841 0.71864 0.01889 1.00000
  Er3 Er 0.78136 0.10159 0.48111 1.00000
  Er4 Er 0.60159 0.28136 0.98111 1.00000
  Te1 Te 0.19141 0.30859 0.75000 1.00000
  Te2 Te 0.37891 0.12109 0.25000 1.00000
  Te3 Te 0.62109 0.87891 0.75000 1.00000
  Te4 Te 0.80859 0.69141 0.25000 1.00000
Get direct link