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Zr3Tl4

Alexandria ALEX

Alex-ID: agm005486915 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Tl4
Alex-ID
agm005486915
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.27
ų
Cell a
12.4508
Å
Cell b
12.4508
Å
Cell c
12.4508
Å
α angle
162.62
°
β angle
162.62
°
γ angle
24.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Tl4
Zr
3.00 · 42.9%
Tl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
0.1859
eV/atom
Corrected total energy
-33.8079
eV
Raw total energy
-33.8079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.4189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Zr3Tl Tl

Computed at

2023-03-18 03:43:57.983156

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: agm005486915).

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 agm005486915
data_agm005486915
_cell_length_a     12.45081
_cell_length_b     12.45081
_cell_length_c     12.45081
_cell_angle_alpha  162.61523
_cell_angle_beta   162.61523
_cell_angle_gamma  24.68198
_cell_volume       172.26518
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.71876 0.71876 0.00000 1.00000
  Zr3 Zr 0.28124 0.28124 0.00000 1.00000
  Tl1 Tl 0.85054 0.85054 0.00000 1.00000
  Tl2 Tl 0.14946 0.14946 0.00000 1.00000
  Tl3 Tl 0.57505 0.57505 0.00000 1.00000
  Tl4 Tl 0.42495 0.42495 0.00000 1.00000
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