Navigation

HEAS Data Platform · Materials Science Database

CeEr2(TlTe3)2

Alexandria ALEX

Alex-ID: agm033757628 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeEr2(TlTe3)2
Alex-ID
agm033757628
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.65
ų
Cell a
7.6238
Å
Cell b
7.6238
Å
Cell c
8.6379
Å
α angle
81.47
°
β angle
98.53
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr2(TlTe3)2
Ce
1.00 · 9.1%
Er
2.00 · 18.2%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.0742
eV/atom
Corrected total energy
-50.4587
eV
Raw total energy
-50.4587
eV

Electronic Structure

Indirect band gap
0.2045
eV
Direct band gap
0.2104
eV
DOS at Fermi level
0.5809
Total magnetisation
0.0995
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

CeTe2 ErTlTe2

Computed at

2025-01-01 10:18:13

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: agm033757628).

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 agm033757628
data_agm033757628
_cell_length_a     7.62376
_cell_length_b     7.62376
_cell_length_c     8.63787
_cell_angle_alpha  81.47455
_cell_angle_beta   98.52545
_cell_angle_gamma  59.87853
_cell_volume       414.65246
_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 0.50000 1.00000
  Er1 Er 0.33179 0.33179 0.50000 1.00000
  Er2 Er 0.66821 0.66821 0.50000 1.00000
  Tl1 Tl 0.83466 0.83466 0.00000 1.00000
  Tl2 Tl 0.16534 0.16534 0.00000 1.00000
  Te1 Te 0.26587 0.73413 0.28886 1.00000
  Te2 Te 0.59334 0.07236 0.28725 1.00000
  Te3 Te 0.73413 0.26587 0.71114 1.00000
  Te4 Te 0.92764 0.40666 0.28725 1.00000
  Te5 Te 0.40666 0.92764 0.71275 1.00000
  Te6 Te 0.07236 0.59334 0.71275 1.00000
Get direct link