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Ba4CdIn

Alexandria ALEX

Alex-ID: agm003740171 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba4CdIn
Alex-ID
agm003740171
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
307.57
ų
Cell a
5.9863
Å
Cell b
5.9868
Å
Cell c
8.5821
Å
α angle
89.98
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CdIn
Ba
4.00 · 66.7%
Cd
1.00 · 16.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.1622
eV/atom
Corrected total energy
-12.3573
eV
Raw total energy
-12.3573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9849
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

Ba4CdIn

Computed at

2022-04-18 08:14:56.822975

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: agm003740171).

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 agm003740171
data_agm003740171
_cell_length_a     5.98625
_cell_length_b     5.98679
_cell_length_c     8.58206
_cell_angle_alpha  89.97841
_cell_angle_beta   89.98656
_cell_angle_gamma  89.99950
_cell_volume       307.56744
_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 0.50122 0.99699 0.24198 1.00000
  Ba2 Ba 0.50141 0.99752 0.75425 1.00000
  Ba3 Ba 0.00146 0.49746 0.75423 1.00000
  Ba4 Ba 0.00117 0.49702 0.24204 1.00000
  Cd1 Cd 0.00126 0.99737 0.49818 1.00000
  In1 In 0.50127 0.49736 0.99815 1.00000
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