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Zr2TlSe4

Alexandria ALEX

Alex-ID: agm040252525 · Space group: C2/m (#12)

Basic Information

Formula
Zr2TlSe4
Alex-ID
agm040252525
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.63
ų
Cell a
9.0894
Å
Cell b
9.0894
Å
Cell c
6.5470
Å
α angle
69.18
°
β angle
110.82
°
γ angle
155.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TlSe4
Zr
2.00 · 28.6%
Tl
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1912
eV/atom
Corrected total energy
-41.7634
eV
Raw total energy
-41.7634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_560_spg139

Decomposition

Zr2TlSe4

Computed at

2025-03-07 12:17:49

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: agm040252525).

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 agm040252525
data_agm040252525
_cell_length_a     9.08942
_cell_length_b     9.08942
_cell_length_c     6.54696
_cell_angle_alpha  69.18360
_cell_angle_beta   110.81640
_cell_angle_gamma  155.91711
_cell_volume       205.62920
_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 0.25125 0.74875 0.74746 1.00000
  Zr2 Zr 0.74875 0.25125 0.25254 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.15076 0.84924 0.31780 1.00000
  Se2 Se 0.84924 0.15076 0.68220 1.00000
  Se3 Se 0.34767 0.65233 0.18021 1.00000
  Se4 Se 0.65233 0.34767 0.81979 1.00000
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