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BaCa5In2

Alexandria ALEX

Alex-ID: agm005960752 · Space group: Immm (#71)

Basic Information

Formula
BaCa5In2
Alex-ID
agm005960752
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
319.45
ų
Cell a
5.3365
Å
Cell b
8.2651
Å
Cell c
8.2651
Å
α angle
73.15
°
β angle
71.17
°
γ angle
71.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa5In2
Ba
1.00 · 12.5%
Ca
5.00 · 62.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.2185
eV/atom
Corrected total energy
-19.2204
eV
Raw total energy
-19.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
8.1906
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Ba3In Ca8In3 Ba

Computed at

2023-08-21 18:52:58

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: agm005960752).

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 agm005960752
data_agm005960752
_cell_length_a     5.33649
_cell_length_b     8.26505
_cell_length_c     8.26505
_cell_angle_alpha  73.14595
_cell_angle_beta   71.16557
_cell_angle_gamma  71.16557
_cell_volume       319.45296
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.66734 0.51350 0.15182 1.00000
  Ca3 Ca 0.33266 0.48650 0.84818 1.00000
  Ca4 Ca 0.33266 0.84818 0.48650 1.00000
  Ca5 Ca 0.66734 0.15182 0.51350 1.00000
  In1 In 0.73472 0.76528 0.76528 1.00000
  In2 In 0.26528 0.23472 0.23472 1.00000
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