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Ce(Er2Tl)2

Alexandria ALEX

Alex-ID: agm003448917 · Space group: R-3m (#166)

Basic Information

Formula
Ce(Er2Tl)2
Alex-ID
agm003448917
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.20
ų
Cell a
5.1051
Å
Cell b
5.1051
Å
Cell c
10.4464
Å
α angle
75.86
°
β angle
75.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Er2Tl)2
Ce
1.00 · 14.3%
Er
4.00 · 57.1%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3668
eV/atom
Formation energy
0.1401
eV/atom
Corrected total energy
-27.9373
eV
Raw total energy
-27.9373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9468
Total magnetisation
1.9308
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Er9Tl4 Er5Tl3 Ce

Computed at

2022-02-28 17:26:24.501058

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: agm003448917).

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 agm003448917
data_agm003448917
_cell_length_a     5.10505
_cell_length_b     5.10505
_cell_length_c     10.44645
_cell_angle_alpha  75.85693
_cell_angle_beta   75.85693
_cell_angle_gamma  60.00000
_cell_volume       226.19687
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.70871 0.70871 0.87386 1.00000
  Er2 Er 0.88448 0.88448 0.34657 1.00000
  Er3 Er 0.29129 0.29129 0.12614 1.00000
  Er4 Er 0.11552 0.11552 0.65343 1.00000
  Tl1 Tl 0.60329 0.60329 0.19012 1.00000
  Tl2 Tl 0.39671 0.39671 0.80988 1.00000
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