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Ba3(CaIn2)2

Alexandria ALEX

Alex-ID: agm003333231 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba3(CaIn2)2
Alex-ID
agm003333231
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
325.25
ų
Cell a
5.8183
Å
Cell b
5.8142
Å
Cell c
11.1047
Å
α angle
89.97
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CaIn2)2
Ba
3.00 · 33.3%
Ca
2.00 · 22.2%
In
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-24.0398
eV
Raw total energy
-24.0398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.4568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

BaCaIn2 Ca8In3 Ba2In

Computed at

2022-02-01 21:32:26.833315

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: agm003333231).

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 agm003333231
data_agm003333231
_cell_length_a     5.81830
_cell_length_b     5.81415
_cell_length_c     11.10465
_cell_angle_alpha  89.97289
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02363
_cell_volume       325.24810
_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
  Ba1 Ba 0.33365 0.66730 0.58713 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66635 0.33270 0.41287 1.00000
  Ca1 Ca 0.33256 0.66512 0.20587 1.00000
  Ca2 Ca 0.66744 0.33488 0.79413 1.00000
  In1 In 0.66591 0.33181 0.10135 1.00000
  In2 In 0.00036 0.00073 0.66916 1.00000
  In3 In 0.99964 0.99927 0.33084 1.00000
  In4 In 0.33409 0.66819 0.89865 1.00000
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