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ErTlCoSe3

Alexandria ALEX

Alex-ID: agm002333736 · Space group: Cmcm (#63)

Basic Information

Formula
ErTlCoSe3
Alex-ID
agm002333736
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
321.20
ų
Cell a
4.0146
Å
Cell b
7.7466
Å
Cell c
10.6933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTlCoSe3
Tl
2.00 · 16.7%
Co
2.00 · 16.7%
Se
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.8926
eV/atom
Corrected total energy
-59.7602
eV
Raw total energy
-59.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
6.2689
Total magnetisation
5.7911
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

ErTlSe2 Co9Se8 CoSe2

Computed at

2019-02-26 04:27:55

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: agm002333736).

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 agm002333736
data_agm002333736
_cell_length_a     4.01462
_cell_length_b     7.74662
_cell_length_c     10.69329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.02047
_cell_volume       321.19617
_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
  Tl1 Tl 0.24734 0.49505 0.25000 1.00000
  Tl2 Tl 0.75266 0.50495 0.75000 1.00000
  Co1 Co 0.46952 0.93951 0.75000 1.00000
  Co2 Co 0.53048 0.06049 0.25000 1.00000
  Se1 Se 0.62428 0.24865 0.06903 1.00000
  Se2 Se 0.37572 0.75135 0.93097 1.00000
  Se3 Se 0.37572 0.75135 0.56903 1.00000
  Se4 Se 0.62428 0.24865 0.43097 1.00000
  Se5 Se 0.06452 0.12954 0.75000 1.00000
  Se6 Se 0.93548 0.87046 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
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