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Ba2Cd2In

Alexandria ALEX

Alex-ID: agm003400531 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Cd2In
Alex-ID
agm003400531
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.29
ų
Cell a
5.1911
Å
Cell b
6.7713
Å
Cell c
11.5534
Å
α angle
83.33
°
β angle
77.02
°
γ angle
67.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd2In
Ba
4.00 · 40.0%
Cd
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.3403
eV/atom
Corrected total energy
-20.3280
eV
Raw total energy
-20.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
9.7408
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

BaCdIn Ba6Cd5In BaCd2

Computed at

2022-02-10 00:21:57.163917

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: agm003400531).

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 agm003400531
data_agm003400531
_cell_length_a     5.19106
_cell_length_b     6.77130
_cell_length_c     11.55340
_cell_angle_alpha  83.33024
_cell_angle_beta   77.01741
_cell_angle_gamma  67.46094
_cell_volume       365.29433
_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 0.29890 0.28605 0.11614 1.00000
  Ba2 Ba 0.52160 0.29863 0.65817 1.00000
  Ba3 Ba 0.70110 0.71395 0.88386 1.00000
  Ba4 Ba 0.47840 0.70137 0.34183 1.00000
  Cd1 Cd 0.99334 0.12760 0.88572 1.00000
  Cd2 Cd 0.13982 0.27815 0.44221 1.00000
  Cd3 Cd 0.00666 0.87240 0.11428 1.00000
  Cd4 Cd 0.86018 0.72185 0.55779 1.00000
  In1 In 0.77252 0.10499 0.34996 1.00000
  In2 In 0.22748 0.89501 0.65004 1.00000
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