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ZrTlSe2

Alexandria ALEX

Alex-ID: agm003144752 · Space group: P-3m1 (#164)

Basic Information

Formula
ZrTlSe2
Alex-ID
agm003144752
Elements
3
Sites
4
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
104.95
ų
Cell a
3.7815
Å
Cell b
3.7810
Å
Cell c
8.4761
Å
α angle
89.98
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTlSe2
Tl
1.00 · 25.0%
Zr
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.0395
eV/atom
Corrected total energy
-22.0537
eV
Raw total energy
-22.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_58_spg1

Decomposition

Zr2TlSe4 Tl

Computed at

2015-07-02 20:21:16

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: agm003144752).

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 agm003144752
data_agm003144752
_cell_length_a     3.78155
_cell_length_b     3.78096
_cell_length_c     8.47611
_cell_angle_alpha  89.97829
_cell_angle_beta   89.99701
_cell_angle_gamma  120.00328
_cell_volume       104.95039
_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 0.27859 0.50746 0.90752 1.00000
  Zr1 Zr 0.27816 0.50659 0.40757 1.00000
  Se1 Se 0.61170 0.17360 0.21352 1.00000
  Se2 Se 0.94466 0.83966 0.60163 1.00000
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