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Tl3Zn3Cr2

Alexandria ALEX

Alex-ID: agm009606969 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Zn3Cr2
Alex-ID
agm009606969
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.39
ų
Cell a
9.4473
Å
Cell b
9.4473
Å
Cell c
5.1891
Å
α angle
80.78
°
β angle
80.78
°
γ angle
20.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Zn3Cr2
Tl
3.00 · 37.5%
Zn
3.00 · 37.5%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3960
eV/atom
Formation energy
0.3960
eV/atom
Corrected total energy
-27.0126
eV
Raw total energy
-27.0126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

Tl Zn Cr

Computed at

2024-06-24 11:22:45.292356

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: agm009606969).

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 agm009606969
data_agm009606969
_cell_length_a     9.44733
_cell_length_b     9.44733
_cell_length_c     5.18911
_cell_angle_alpha  80.77587
_cell_angle_beta   80.77587
_cell_angle_gamma  20.14635
_cell_volume       157.38585
_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 0.65381 0.65381 0.63964 1.00000
  Tl2 Tl 0.34619 0.34619 0.36036 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.12863 0.12863 0.17233 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.87137 0.87137 0.82767 1.00000
  Cr1 Cr 0.74465 0.74465 0.13904 1.00000
  Cr2 Cr 0.25535 0.25535 0.86096 1.00000
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