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Ba3(ZnCd2)2

Alexandria ALEX

Alex-ID: agm005602492 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(ZnCd2)2
Alex-ID
agm005602492
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.09
ų
Cell a
5.0066
Å
Cell b
6.7026
Å
Cell c
10.3569
Å
α angle
66.60
°
β angle
76.01
°
γ angle
68.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ZnCd2)2
Ba
3.00 · 33.3%
Zn
2.00 · 22.2%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.2655
eV/atom
Corrected total energy
-14.4087
eV
Raw total energy
-14.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.8881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

BaZn5 BaCd2 BaCd

Computed at

2023-06-29 07:17:24.102149

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: agm005602492).

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 agm005602492
data_agm005602492
_cell_length_a     5.00657
_cell_length_b     6.70263
_cell_length_c     10.35688
_cell_angle_alpha  66.59837
_cell_angle_beta   76.01293
_cell_angle_gamma  68.06973
_cell_volume       294.09459
_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 0.33322 0.67108 0.66248 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66678 0.32892 0.33752 1.00000
  Zn1 Zn 0.39111 0.94017 0.27762 1.00000
  Zn2 Zn 0.60889 0.05983 0.72238 1.00000
  Cd1 Cd 0.27956 0.37838 0.06249 1.00000
  Cd2 Cd 0.72044 0.62162 0.93751 1.00000
  Cd3 Cd 0.05516 0.27137 0.61831 1.00000
  Cd4 Cd 0.94484 0.72863 0.38169 1.00000
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