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Ca2In11

Alexandria ALEX

Alex-ID: agm010219967 · Space group: P-1 (#2)

Basic Information

Formula
Ca2In11
Alex-ID
agm010219967
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
354.12
ų
Cell a
5.8348
Å
Cell b
7.8359
Å
Cell c
8.6615
Å
α angle
64.52
°
β angle
82.37
°
γ angle
84.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2In11
Ca
2.00 · 15.4%
In
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
-0.1181
eV/atom
Corrected total energy
-36.0054
eV
Raw total energy
-36.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_14_spg2

Decomposition

CaIn2 In

Computed at

2024-03-10 03:42:20.226773

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: agm010219967).

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 agm010219967
data_agm010219967
_cell_length_a     5.83475
_cell_length_b     7.83588
_cell_length_c     8.66153
_cell_angle_alpha  64.51991
_cell_angle_beta   82.37485
_cell_angle_gamma  84.95266
_cell_volume       354.11858
_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 0.61574 0.75236 0.54125 1.00000
  Ca2 Ca 0.38426 0.24764 0.45875 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.77013 0.45775 0.93352 1.00000
  In3 In 0.22987 0.54225 0.06648 1.00000
  In4 In 0.45282 0.07447 0.15503 1.00000
  In5 In 0.54718 0.92553 0.84497 1.00000
  In6 In 0.92298 0.16332 0.30179 1.00000
  In7 In 0.07702 0.83668 0.69821 1.00000
  In8 In 0.31474 0.36976 0.78561 1.00000
  In9 In 0.84877 0.30471 0.62173 1.00000
  In10 In 0.15123 0.69529 0.37827 1.00000
  In11 In 0.68526 0.63024 0.21439 1.00000
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