Navigation

HEAS Data Platform · Materials Science Database

BaCdIn2

Alexandria ALEX

Alex-ID: agm003963370 · Space group: C2 (#5)

Basic Information

Formula
BaCdIn2
Alex-ID
agm003963370
Elements
3
Sites
4
Space group
C2 (#5)
Crystal system
monoclinic
Volume
122.61
ų
Cell a
5.5277
Å
Cell b
5.5277
Å
Cell c
5.6025
Å
α angle
119.79
°
β angle
119.79
°
γ angle
89.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCdIn2
In
2.00 · 50.0%
Ba
1.00 · 25.0%
Cd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.2471
eV/atom
Corrected total energy
-9.3740
eV
Raw total energy
-9.3740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
1.5223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3_spg225

Decomposition

BaCd3In BaCdIn3 BaIn2

Computed at

2023-01-02 16:38:00

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: agm003963370).

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 agm003963370
data_agm003963370
_cell_length_a     5.52769
_cell_length_b     5.52767
_cell_length_c     5.60245
_cell_angle_alpha  119.79250
_cell_angle_beta   119.78985
_cell_angle_gamma  89.20251
_cell_volume       122.60634
_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
  In1 In 0.99991 0.00009 0.00000 1.00000
  In2 In 0.24848 0.75151 0.50000 1.00000
  Ba1 Ba 0.50010 0.49990 1.00000 1.00000
  Cd1 Cd 0.75152 0.24849 0.50000 1.00000
Get direct link