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BaCaCd11

Alexandria ALEX

Alex-ID: agm005697373 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaCaCd11
Alex-ID
agm005697373
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.92
ų
Cell a
6.3499
Å
Cell b
8.1508
Å
Cell c
7.7584
Å
α angle
80.60
°
β angle
65.84
°
γ angle
66.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaCd11
Ba
1.00 · 7.7%
Ca
1.00 · 7.7%
Cd
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.1529
eV/atom
Corrected total energy
-16.0717
eV
Raw total energy
-16.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
5.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

BaCd11 CaCd2 Ba3Cd11

Computed at

2023-06-29 14:16:22.584785

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: agm005697373).

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 agm005697373
data_agm005697373
_cell_length_a     6.34987
_cell_length_b     8.15080
_cell_length_c     7.75839
_cell_angle_alpha  80.59735
_cell_angle_beta   65.84381
_cell_angle_gamma  66.47049
_cell_volume       335.92165
_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 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.27637 0.21056 0.21875 1.00000
  Cd2 Cd 0.72363 0.78944 0.78125 1.00000
  Cd3 Cd 0.50488 0.78944 0.21875 1.00000
  Cd4 Cd 0.49512 0.21056 0.78125 1.00000
  Cd5 Cd 0.33100 0.65169 0.63584 1.00000
  Cd6 Cd 0.66900 0.34831 0.36416 1.00000
  Cd7 Cd 0.03316 0.34831 0.63584 1.00000
  Cd8 Cd 0.96684 0.65169 0.36416 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
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