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Ba2ZnCo2

Alexandria ALEX

Alex-ID: agm002970528 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2ZnCo2
Alex-ID
agm002970528
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
262.62
ų
Cell a
7.4553
Å
Cell b
7.4553
Å
Cell c
4.7249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnCo2
Zn
2.00 · 20.0%
Co
4.00 · 40.0%
Ba
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4604
eV/atom
Formation energy
0.3800
eV/atom
Corrected total energy
-34.9430
eV
Raw total energy
-34.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5345
Total magnetisation
5.1069
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ba2Zn Co

Computed at

2017-08-11 12:55:01

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: agm002970528).

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 agm002970528
data_agm002970528
_cell_length_a     7.45535
_cell_length_b     7.45535
_cell_length_c     4.72492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.62185
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.39553 0.89553 0.00000 1.00000
  Co2 Co 0.89553 0.60447 0.00000 1.00000
  Co3 Co 0.60447 0.10447 0.00000 1.00000
  Co4 Co 0.10447 0.39553 0.00000 1.00000
  Ba1 Ba 0.18558 0.68558 0.50000 1.00000
  Ba2 Ba 0.68558 0.81442 0.50000 1.00000
  Ba3 Ba 0.81442 0.31442 0.50000 1.00000
  Ba4 Ba 0.31442 0.18558 0.50000 1.00000
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