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Ba2Zr2Cd

Alexandria ALEX

Alex-ID: agm002951896 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Zr2Cd
Alex-ID
agm002951896
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.51
ų
Cell a
4.6088
Å
Cell b
4.6088
Å
Cell c
8.7948
Å
α angle
74.81
°
β angle
74.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zr2Cd
Ba
2.00 · 40.0%
Zr
2.00 · 40.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0401
eV/atom
Formation energy
0.9008
eV/atom
Corrected total energy
-17.3613
eV
Raw total energy
-17.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.3108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ba2Cd Zr

Computed at

2023-03-27 07:11:41.805598

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: agm002951896).

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 agm002951896
data_agm002951896
_cell_length_a     4.60875
_cell_length_b     4.60875
_cell_length_c     8.79484
_cell_angle_alpha  74.81037
_cell_angle_beta   74.81037
_cell_angle_gamma  90.00000
_cell_volume       173.50972
_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 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.42652 0.42652 0.14695 1.00000
  Zr2 Zr 0.57348 0.57348 0.85305 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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