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Y2Zr(TlSe2)3

Alexandria ALEX

Alex-ID: agm004628366 · Space group: C2/m (#12)

Basic Information

Formula
Y2Zr(TlSe2)3
Alex-ID
agm004628366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.14
ų
Cell a
7.0518
Å
Cell b
7.0518
Å
Cell c
8.2186
Å
α angle
98.24
°
β angle
98.24
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zr(TlSe2)3
Y
2.00 · 16.7%
Zr
1.00 · 8.3%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-1.2214
eV/atom
Corrected total energy
-64.1729
eV
Raw total energy
-64.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
5.3936
Total magnetisation
0.4772
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

YTlSe2 Zr2TlSe4 Tl

Computed at

2022-06-29 14:26:14.501536

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: agm004628366).

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 agm004628366
data_agm004628366
_cell_length_a     7.05182
_cell_length_b     7.05182
_cell_length_c     8.21859
_cell_angle_alpha  98.23649
_cell_angle_beta   98.23649
_cell_angle_gamma  119.99009
_cell_volume       339.14022
_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
  Y1 Y 0.33403 0.66597 0.00000 1.00000
  Y2 Y 0.66597 0.33403 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17125 0.82875 0.50000 1.00000
  Tl2 Tl 0.82875 0.17125 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.93245 0.61197 0.79680 1.00000
  Se2 Se 0.74889 0.74889 0.20709 1.00000
  Se3 Se 0.06755 0.38803 0.20320 1.00000
  Se4 Se 0.61197 0.93245 0.79680 1.00000
  Se5 Se 0.25111 0.25111 0.79291 1.00000
  Se6 Se 0.38803 0.06755 0.20320 1.00000
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