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Ca2TlIn

Alexandria ALEX

Alex-ID: agm119052007 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ca2TlIn
Alex-ID
agm119052007
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
231.72
ų
Cell a
3.9727
Å
Cell b
5.3999
Å
Cell c
10.8016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TlIn
Ca
4.00 · 50.0%
Tl
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.4468
eV/atom
Corrected total energy
-21.8547
eV
Raw total energy
-21.8547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
4.2656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_787_spg11

Decomposition

Ca3Tl2In Ca3TlIn2

Computed at

2025-06-30 16:23:25

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: agm119052007).

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 agm119052007
data_agm119052007
_cell_length_a     3.97268
_cell_length_b     5.39988
_cell_length_c     10.80161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.71625
_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 0.50000 0.75000 0.62575 1.00000
  Ca2 Ca 0.50000 0.25000 0.37425 1.00000
  Ca3 Ca 0.50000 0.75000 0.12473 1.00000
  Ca4 Ca 0.50000 0.25000 0.87527 1.00000
  Tl1 Tl 0.00000 0.75000 0.37380 1.00000
  Tl2 Tl 0.00000 0.25000 0.62620 1.00000
  In1 In 0.00000 0.75000 0.87683 1.00000
  In2 In 0.00000 0.25000 0.12317 1.00000
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