Navigation

HEAS Data Platform · Materials Science Database

Ca5(Tl6In)2

Alexandria ALEX

Alex-ID: agm005643797 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(Tl6In)2
Alex-ID
agm005643797
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
570.73
ų
Cell a
8.2994
Å
Cell b
8.5067
Å
Cell c
9.1690
Å
α angle
117.64
°
β angle
94.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(Tl6In)2
Ca
5.00 · 26.3%
Tl
12.00 · 63.2%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-47.4528
eV
Raw total energy
-47.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
8.8537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_56_spg12

Decomposition

CaTl3 CaIn2

Computed at

2023-06-23 03:27:27.041418

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: agm005643797).

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 agm005643797
data_agm005643797
_cell_length_a     8.29945
_cell_length_b     8.50671
_cell_length_c     9.16896
_cell_angle_alpha  117.63816
_cell_angle_beta   94.96645
_cell_angle_gamma  90.00001
_cell_volume       570.72796
_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 0.56431 0.24476 0.48952 1.00000
  Ca2 Ca 0.04545 0.34187 0.68373 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.95455 0.65813 0.31627 1.00000
  Ca5 Ca 0.43569 0.75524 0.51048 1.00000
  Tl1 Tl 0.12385 0.85400 0.70801 1.00000
  Tl2 Tl 0.77046 0.01666 0.65127 1.00000
  Tl3 Tl 0.77046 0.63462 0.65127 1.00000
  Tl4 Tl 0.39439 0.19125 0.77950 1.00000
  Tl5 Tl 0.39439 0.58824 0.77950 1.00000
  Tl6 Tl 0.73609 0.45842 0.91684 1.00000
  Tl7 Tl 0.26391 0.54158 0.08316 1.00000
  Tl8 Tl 0.60561 0.80875 0.22050 1.00000
  Tl9 Tl 0.60561 0.41176 0.22050 1.00000
  Tl10 Tl 0.22954 0.98334 0.34873 1.00000
  Tl11 Tl 0.22954 0.36538 0.34873 1.00000
  Tl12 Tl 0.87615 0.14600 0.29199 1.00000
  In1 In 0.00000 0.79774 1.00000 1.00000
  In2 In 1.00000 0.20226 0.00000 1.00000
Get direct link