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Ce(ErTl)2

Alexandria ALEX

Alex-ID: agm003389134 · Space group: C2/m (#12)

Basic Information

Formula
Ce(ErTl)2
Alex-ID
agm003389134
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.90
ų
Cell a
5.1756
Å
Cell b
6.5084
Å
Cell c
10.6331
Å
α angle
69.02
°
β angle
60.86
°
γ angle
66.54
°

Composition

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

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.2283
eV/atom
Corrected total energy
-41.8674
eV
Raw total energy
-41.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.7244
Total magnetisation
1.7525
μB

Additional Information

Prototype ID

AB2C2_213_spg12

Decomposition

Er5Tl3 Ce2Tl Er5Tl4

Computed at

2022-02-10 04:52:02.861269

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: agm003389134).

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 agm003389134
data_agm003389134
_cell_length_a     5.17565
_cell_length_b     6.50837
_cell_length_c     10.63306
_cell_angle_alpha  69.01948
_cell_angle_beta   60.86152
_cell_angle_gamma  66.54305
_cell_volume       280.89977
_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 0.67336 0.90230 0.37564 1.00000
  Ce2 Ce 0.32663 0.09770 0.62436 1.00000
  Er1 Er 0.49517 0.51632 0.24656 1.00000
  Er2 Er 0.70486 0.85756 0.86638 1.00000
  Er3 Er 0.29513 0.14244 0.13362 1.00000
  Er4 Er 0.50482 0.48368 0.75344 1.00000
  Tl1 Tl 0.07762 0.73242 0.05605 1.00000
  Tl2 Tl 0.91789 0.29006 0.43690 1.00000
  Tl3 Tl 0.92237 0.26758 0.94395 1.00000
  Tl4 Tl 0.08210 0.70994 0.56310 1.00000
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