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Er2Tl3BiS6

Alexandria ALEX

Alex-ID: agm034239727 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er2Tl3BiS6
Alex-ID
agm034239727
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.41
ų
Cell a
9.7155
Å
Cell b
9.7155
Å
Cell c
8.8492
Å
α angle
70.47
°
β angle
109.53
°
γ angle
155.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tl3BiS6
Er
2.00 · 16.7%
Tl
3.00 · 25.0%
Bi
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.4639
eV/atom
Corrected total energy
-62.4364
eV
Raw total energy
-58.4557
eV

Electronic Structure

Indirect band gap
1.0688
eV
Direct band gap
1.2864
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Er2Tl3BiS6

Computed at

2025-01-07 03:17:49

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: agm034239727).

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 agm034239727
data_agm034239727
_cell_length_a     9.71554
_cell_length_b     9.71554
_cell_length_c     8.84920
_cell_angle_alpha  70.47463
_cell_angle_beta   109.52537
_cell_angle_gamma  155.99101
_cell_volume       319.40701
_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 0.83175 0.16825 0.66475 1.00000
  Er2 Er 0.16825 0.83175 0.33525 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.83287 0.16713 0.17050 1.00000
  Tl3 Tl 0.16713 0.83287 0.82950 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  S1 S 0.34062 0.65938 0.88177 1.00000
  S2 S 0.67851 0.32149 0.55197 1.00000
  S3 S 0.65938 0.34062 0.11823 1.00000
  S4 S 0.01473 0.98527 0.23351 1.00000
  S5 S 0.98527 0.01473 0.76649 1.00000
  S6 S 0.32149 0.67851 0.44803 1.00000
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