Navigation

HEAS Data Platform · Materials Science Database

Ca8Tl2Ga

Alexandria ALEX

Alex-ID: agm003530761 · Space group: C2/m (#12)

Basic Information

Formula
Ca8Tl2Ga
Alex-ID
agm003530761
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.36
ų
Cell a
5.4677
Å
Cell b
7.5171
Å
Cell c
9.7780
Å
α angle
109.67
°
β angle
106.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Tl2Ga
Ca
8.00 · 72.7%
Tl
2.00 · 18.2%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.3028
eV/atom
Corrected total energy
-27.1087
eV
Raw total energy
-27.1087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3766
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ca28Ga11 Ca8Tl3 Ca

Computed at

2022-03-13 20:01:01.411243

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: agm003530761).

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 agm003530761
data_agm003530761
_cell_length_a     5.46768
_cell_length_b     7.51713
_cell_length_c     9.77803
_cell_angle_alpha  109.67468
_cell_angle_beta   106.23574
_cell_angle_gamma  90.00000
_cell_volume       361.36048
_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
  Ca1 Ca 0.40360 0.56218 0.80720 1.00000
  Ca2 Ca 0.66184 0.95313 0.32369 1.00000
  Ca3 Ca 0.79913 0.70544 0.59826 1.00000
  Ca4 Ca 0.97608 0.21095 0.95216 1.00000
  Ca5 Ca 0.20087 0.29456 0.40174 1.00000
  Ca6 Ca 0.33816 0.04687 0.67631 1.00000
  Ca7 Ca 0.59640 0.43782 0.19280 1.00000
  Ca8 Ca 0.02392 0.78905 0.04784 1.00000
  Tl1 Tl 0.82157 0.30492 0.64314 1.00000
  Tl2 Tl 0.17843 0.69508 0.35686 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Get direct link