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TlZnIn

Alexandria ALEX

Alex-ID: agm003153302 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TlZnIn
Alex-ID
agm003153302
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.83
ų
Cell a
6.7762
Å
Cell b
5.8910
Å
Cell c
6.7755
Å
α angle
88.25
°
β angle
142.74
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZnIn
Zn
2.00 · 33.3%
Tl
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0989
eV/atom
Corrected total energy
-12.2348
eV
Raw total energy
-12.2348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
2.7013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

In Zn Tl6In

Computed at

2015-04-23 11:20:41

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: agm003153302).

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 agm003153302
data_agm003153302
_cell_length_a     6.77622
_cell_length_b     5.89096
_cell_length_c     6.77547
_cell_angle_alpha  88.25177
_cell_angle_beta   142.73720
_cell_angle_gamma  105.54174
_cell_volume       149.83062
_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
  Zn1 Zn 0.89978 0.92913 0.03255 1.00000
  Zn2 Zn 0.84933 0.14511 0.30616 1.00000
  Tl1 Tl 0.28647 0.29019 0.01312 1.00000
  Tl2 Tl 0.13362 0.72014 0.59227 1.00000
  In1 In 0.46770 0.81324 0.34713 1.00000
  In2 In 0.61179 0.36463 0.75856 1.00000
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