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Er6TlGe2S3

Alexandria ALEX

Alex-ID: agm004595046 · Space group: C2/m (#12)

Basic Information

Formula
Er6TlGe2S3
Alex-ID
agm004595046
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.63
ų
Cell a
4.0121
Å
Cell b
8.1918
Å
Cell c
9.1967
Å
α angle
108.11
°
β angle
102.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TlGe2S3
Er
6.00 · 50.0%
Tl
1.00 · 8.3%
Ge
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-1.4610
eV/atom
Corrected total energy
-68.8930
eV
Raw total energy
-66.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_205_spg12

Decomposition

Er10Ge6S Er5Tl3S ErTl3 Er3GeS2

Computed at

2022-06-29 22:48:55.441468

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: agm004595046).

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 agm004595046
data_agm004595046
_cell_length_a     4.01214
_cell_length_b     8.19185
_cell_length_c     9.19666
_cell_angle_alpha  108.10505
_cell_angle_beta   102.59922
_cell_angle_gamma  90.00000
_cell_volume       279.63128
_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 0.32520 0.92239 0.65040 1.00000
  Er2 Er 0.66945 0.57104 0.33891 1.00000
  Er3 Er 0.67480 0.07761 0.34960 1.00000
  Er4 Er 0.99270 0.27385 0.98540 1.00000
  Er5 Er 0.00730 0.72615 0.01460 1.00000
  Er6 Er 0.33055 0.42896 0.66109 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.84009 0.68474 0.68017 1.00000
  Ge2 Ge 0.15991 0.31526 0.31983 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83187 0.17640 0.66373 1.00000
  S3 S 0.16813 0.82360 0.33627 1.00000
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