Navigation

HEAS Data Platform · Materials Science Database

Ba(Zn3Cd)2

Alexandria ALEX

Alex-ID: agm097249690 · Space group: P1 (#1)

Basic Information

Formula
Ba(Zn3Cd)2
Alex-ID
agm097249690
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.74
ų
Cell a
4.7426
Å
Cell b
5.7435
Å
Cell c
7.2356
Å
α angle
89.38
°
β angle
100.55
°
γ angle
90.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Zn3Cd)2
Ba
1.00 · 11.1%
Zn
6.00 · 66.7%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.0949
eV/atom
Corrected total energy
-12.2934
eV
Raw total energy
-12.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1555
eV
DOS at Fermi level
3.0802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3260_spg1

Decomposition

BaCd11 Ba4Zn51 Ba3Cd11

Computed at

2025-04-07 07:48:18

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: agm097249690).

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 agm097249690
data_agm097249690
_cell_length_a     4.74263
_cell_length_b     5.74352
_cell_length_c     7.23564
_cell_angle_alpha  89.37873
_cell_angle_beta   100.54502
_cell_angle_gamma  90.72092
_cell_volume       193.74312
_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 0.54724 0.32542 0.40739 1.00000
  Zn1 Zn 0.58113 0.41290 0.88259 1.00000
  Zn2 Zn 0.66419 0.84198 0.72244 1.00000
  Zn3 Zn 0.97812 0.58976 0.12224 1.00000
  Zn4 Zn 0.07559 0.53592 0.76727 1.00000
  Zn5 Zn 0.43961 0.79766 0.05626 1.00000
  Zn6 Zn 0.20750 0.08625 0.76414 1.00000
  Cd1 Cd 0.94480 0.08468 0.07807 1.00000
  Cd2 Cd 0.06184 0.82543 0.44959 1.00000
Get direct link