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Ca12Tl2Sn5

Alexandria ALEX

Alex-ID: agm003369799 · Space group: C2/m (#12)

Basic Information

Formula
Ca12Tl2Sn5
Alex-ID
agm003369799
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
682.00
ų
Cell a
7.6458
Å
Cell b
9.4440
Å
Cell c
10.4263
Å
α angle
97.15
°
β angle
90.00
°
γ angle
113.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12Tl2Sn5
Ca
12.00 · 63.2%
Tl
2.00 · 10.5%
Sn
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-56.9084
eV
Raw total energy
-56.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
7.7131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ca2Sn CaTl

Computed at

2022-02-06 14:34:04.920764

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: agm003369799).

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 agm003369799
data_agm003369799
_cell_length_a     7.64575
_cell_length_b     9.44402
_cell_length_c     10.42635
_cell_angle_alpha  97.15215
_cell_angle_beta   90.00000
_cell_angle_gamma  113.87818
_cell_volume       682.00281
_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 0.96134 0.92268 0.18997 1.00000
  Ca2 Ca 0.07204 0.63725 0.87600 1.00000
  Ca3 Ca 0.56520 0.63725 0.87600 1.00000
  Ca4 Ca 0.09626 0.69324 0.42818 1.00000
  Ca5 Ca 0.59698 0.69324 0.42818 1.00000
  Ca6 Ca 0.47887 0.95774 0.71083 1.00000
  Ca7 Ca 0.52113 0.04226 0.28917 1.00000
  Ca8 Ca 0.90374 0.30676 0.57182 1.00000
  Ca9 Ca 0.40302 0.30676 0.57182 1.00000
  Ca10 Ca 0.92796 0.36275 0.12400 1.00000
  Ca11 Ca 0.43480 0.36275 0.12400 1.00000
  Ca12 Ca 0.03866 0.07732 0.81003 1.00000
  Tl1 Tl 0.69627 0.00000 0.00000 1.00000
  Tl2 Tl 0.30373 1.00000 1.00000 1.00000
  Sn1 Sn 0.29689 0.59377 0.63907 1.00000
  Sn2 Sn 0.33994 0.67988 0.15337 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.66006 0.32012 0.84663 1.00000
  Sn5 Sn 0.70311 0.40623 0.36093 1.00000
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