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CaTmInCl6

Alexandria ALEX

Alex-ID: agm005092003 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CaTmInCl6
Alex-ID
agm005092003
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
593.04
ų
Cell a
7.0626
Å
Cell b
7.0626
Å
Cell c
13.7286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTmInCl6
Ca
2.00 · 11.1%
Tm
2.00 · 11.1%
In
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4108
eV/atom
Corrected total energy
-76.9269
eV
Raw total energy
-76.9269
eV

Electronic Structure

Indirect band gap
3.9843
eV
Direct band gap
4.1545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CaTmInCl6

Computed at

2022-08-06 11:27:06.180179

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: agm005092003).

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 agm005092003
data_agm005092003
_cell_length_a     7.06258
_cell_length_b     7.06258
_cell_length_c     13.72856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       593.03688
_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 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  Tm1 Tm 0.66667 0.33333 0.25000 1.00000
  Tm2 Tm 0.33333 0.66667 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.63632 0.62162 0.14095 1.00000
  Cl2 Cl 0.98530 0.36368 0.14095 1.00000
  Cl3 Cl 0.36368 0.98530 0.64095 1.00000
  Cl4 Cl 0.01470 0.63632 0.85905 1.00000
  Cl5 Cl 0.37838 0.36368 0.35905 1.00000
  Cl6 Cl 0.98530 0.62162 0.35905 1.00000
  Cl7 Cl 0.62162 0.98530 0.85905 1.00000
  Cl8 Cl 0.63632 0.01470 0.35905 1.00000
  Cl9 Cl 0.01470 0.37838 0.64095 1.00000
  Cl10 Cl 0.37838 0.01470 0.14095 1.00000
  Cl11 Cl 0.62162 0.63632 0.64095 1.00000
  Cl12 Cl 0.36368 0.37838 0.85905 1.00000
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