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Tl2Zn(CrSe3)2

Alexandria ALEX

Alex-ID: agm004584338 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Zn(CrSe3)2
Alex-ID
agm004584338
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.16
ų
Cell a
6.5664
Å
Cell b
6.5664
Å
Cell c
7.6714
Å
α angle
98.01
°
β angle
98.01
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Zn(CrSe3)2
Tl
2.00 · 18.2%
Zn
1.00 · 9.1%
Cr
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.4209
eV/atom
Corrected total energy
-50.8305
eV
Raw total energy
-50.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
5.4642
Total magnetisation
4.6000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl2Se5 Tl(CrSe2)2 Tl2Se ZnSe

Computed at

2022-06-23 13:49:43.460765

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: agm004584338).

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 agm004584338
data_agm004584338
_cell_length_a     6.56637
_cell_length_b     6.56637
_cell_length_c     7.67143
_cell_angle_alpha  98.00885
_cell_angle_beta   98.00885
_cell_angle_gamma  120.61806
_cell_volume       273.16227
_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 0.84151 0.15849 0.00000 1.00000
  Tl2 Tl 0.15849 0.84151 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.32479 0.67521 0.50000 1.00000
  Cr2 Cr 0.67521 0.32479 0.50000 1.00000
  Se1 Se 0.71830 0.71830 0.67035 1.00000
  Se2 Se 0.06633 0.42139 0.69311 1.00000
  Se3 Se 0.28170 0.28170 0.32965 1.00000
  Se4 Se 0.42139 0.06633 0.69311 1.00000
  Se5 Se 0.93367 0.57861 0.30689 1.00000
  Se6 Se 0.57861 0.93367 0.30689 1.00000
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