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Er12Tl5Te2

Alexandria ALEX

Alex-ID: agm003370277 · Space group: C2/m (#12)

Basic Information

Formula
Er12Tl5Te2
Alex-ID
agm003370277
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
566.87
ų
Cell a
8.3865
Å
Cell b
9.1643
Å
Cell c
8.5883
Å
α angle
103.32
°
β angle
90.00
°
γ angle
117.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Tl5Te2
Er
12.00 · 63.2%
Tl
5.00 · 26.3%
Te
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.3018
eV/atom
Corrected total energy
-78.6026
eV
Raw total energy
-78.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5810
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_97_spg12

Decomposition

Er9Tl4 Er5Tl3 Er10(TlTe)3

Computed at

2022-02-08 13:03:59.343034

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: agm003370277).

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 agm003370277
data_agm003370277
_cell_length_a     8.38651
_cell_length_b     9.16428
_cell_length_c     8.58830
_cell_angle_alpha  103.32059
_cell_angle_beta   90.00000
_cell_angle_gamma  117.23011
_cell_volume       566.86838
_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
  Er1 Er 0.88530 0.77060 0.15712 1.00000
  Er2 Er 0.10214 0.63067 0.81157 1.00000
  Er3 Er 0.52853 0.63067 0.81157 1.00000
  Er4 Er 0.18183 0.76561 0.45466 1.00000
  Er5 Er 0.58378 0.76561 0.45466 1.00000
  Er6 Er 0.50992 0.01983 0.79326 1.00000
  Er7 Er 0.49008 0.98017 0.20674 1.00000
  Er8 Er 0.81817 0.23439 0.54534 1.00000
  Er9 Er 0.41622 0.23439 0.54534 1.00000
  Er10 Er 0.89786 0.36933 0.18843 1.00000
  Er11 Er 0.47147 0.36933 0.18843 1.00000
  Er12 Er 0.11470 0.22940 0.84288 1.00000
  Tl1 Tl 0.21294 0.42588 0.48475 1.00000
  Tl2 Tl 0.29470 0.58941 0.11063 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.70530 0.41059 0.88937 1.00000
  Tl5 Tl 0.78706 0.57412 0.51525 1.00000
  Te1 Te 0.78804 0.00000 0.00000 1.00000
  Te2 Te 0.21196 1.00000 0.00000 1.00000
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