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Ba3CdIn2

Alexandria ALEX

Alex-ID: agm005674929 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba3CdIn2
Alex-ID
agm005674929
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
233.77
ų
Cell a
4.2956
Å
Cell b
6.0266
Å
Cell c
9.5197
Å
α angle
108.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CdIn2
Ba
3.00 · 50.0%
Cd
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.3598
eV/atom
Corrected total energy
-14.3899
eV
Raw total energy
-14.3899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
4.7200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Ba6Cd5In BaIn

Computed at

2023-08-16 20:50:23.346283

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: agm005674929).

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 agm005674929
data_agm005674929
_cell_length_a     4.29558
_cell_length_b     6.02661
_cell_length_c     9.51968
_cell_angle_alpha  108.45345
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00000
_cell_volume       233.77174
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.83479 0.66958 1.00000
  Ba3 Ba 0.50000 0.16521 0.33042 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.33003 0.66006 1.00000
  In2 In 1.00000 0.66997 0.33994 1.00000
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