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Zr2Tl3AgSe6

Alexandria ALEX

Alex-ID: agm004635896 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Tl3AgSe6
Alex-ID
agm004635896
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.72
ų
Cell a
6.9603
Å
Cell b
6.9603
Å
Cell c
8.0394
Å
α angle
98.03
°
β angle
98.03
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tl3AgSe6
Zr
2.00 · 16.7%
Tl
3.00 · 25.0%
Ag
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.8183
eV/atom
Corrected total energy
-57.8097
eV
Raw total energy
-57.8097
eV

Electronic Structure

Indirect band gap
0.6182
eV
Direct band gap
0.7880
eV
DOS at Fermi level
-0.1367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

ZrTlAgSe3 ZrSe2 Zr(TlSe)4

Computed at

2022-06-29 15:10:54.052997

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: agm004635896).

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 agm004635896
data_agm004635896
_cell_length_a     6.96033
_cell_length_b     6.96033
_cell_length_c     8.03944
_cell_angle_alpha  98.03135
_cell_angle_beta   98.03135
_cell_angle_gamma  120.03998
_cell_volume       323.71697
_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
  Zr1 Zr 0.33216 0.66784 0.00000 1.00000
  Zr2 Zr 0.66784 0.33216 0.00000 1.00000
  Tl1 Tl 0.15802 0.84198 0.50000 1.00000
  Tl2 Tl 0.84198 0.15802 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93227 0.57452 0.79464 1.00000
  Se2 Se 0.71297 0.71297 0.19292 1.00000
  Se3 Se 0.06773 0.42548 0.20536 1.00000
  Se4 Se 0.57452 0.93227 0.79464 1.00000
  Se5 Se 0.28703 0.28703 0.80708 1.00000
  Se6 Se 0.42548 0.06773 0.20536 1.00000
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