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BaZnCd11

Alexandria ALEX

Alex-ID: agm005695889 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaZnCd11
Alex-ID
agm005695889
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.34
ų
Cell a
5.9223
Å
Cell b
7.7710
Å
Cell c
7.7818
Å
α angle
82.02
°
β angle
67.63
°
γ angle
68.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnCd11
Ba
1.00 · 7.7%
Zn
1.00 · 7.7%
Cd
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.1193
eV/atom
Corrected total energy
-14.9108
eV
Raw total energy
-14.9108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
3.7447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

BaCd11 Ba4Zn51 Cd

Computed at

2023-06-29 15:53:39.853446

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: agm005695889).

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 agm005695889
data_agm005695889
_cell_length_a     5.92226
_cell_length_b     7.77097
_cell_length_c     7.78177
_cell_angle_alpha  82.01602
_cell_angle_beta   67.63401
_cell_angle_gamma  68.59150
_cell_volume       308.33749
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.28827 0.22585 0.21727 1.00000
  Cd2 Cd 0.71173 0.77415 0.78273 1.00000
  Cd3 Cd 0.49446 0.77415 0.21727 1.00000
  Cd4 Cd 0.50554 0.22585 0.78273 1.00000
  Cd5 Cd 0.35943 0.64114 0.64808 1.00000
  Cd6 Cd 0.64057 0.35886 0.35192 1.00000
  Cd7 Cd 0.99249 0.35886 0.64808 1.00000
  Cd8 Cd 0.00751 0.64114 0.35192 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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