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TlZnGa2

Alexandria ALEX

Alex-ID: agm005803628 · Space group: Cm (#8)

Basic Information

Formula
TlZnGa2
Alex-ID
agm005803628
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.48
ų
Cell a
4.1883
Å
Cell b
6.5863
Å
Cell c
6.6669
Å
α angle
95.46
°
β angle
90.00
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZnGa2
Tl
2.00 · 25.0%
Zn
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-18.9360
eV
Raw total energy
-18.9360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
2.3324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2955_spg2

Decomposition

Zn2Ga7 Tl Zn

Computed at

2023-07-13 18:44:14.259383

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: agm005803628).

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 agm005803628
data_agm005803628
_cell_length_a     4.18827
_cell_length_b     6.58632
_cell_length_c     6.66688
_cell_angle_alpha  95.45944
_cell_angle_beta   90.00000
_cell_angle_gamma  108.53916
_cell_volume       173.48405
_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 0.46188 0.92376 0.27277 1.00000
  Tl2 Tl 0.34401 0.68802 0.81584 1.00000
  Zn1 Zn 0.00037 0.00075 0.61438 1.00000
  Zn2 Zn 0.16802 0.33605 0.37738 1.00000
  Ga1 Ga 0.80059 0.60118 0.46588 1.00000
  Ga2 Ga 0.72088 0.44177 0.08629 1.00000
  Ga3 Ga 0.62992 0.25984 0.69451 1.00000
  Ga4 Ga 0.07834 0.15669 0.99040 1.00000
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