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Ba2Zr

Alexandria ALEX

Alex-ID: agm005448742 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Zr
Alex-ID
agm005448742
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.48
ų
Cell a
9.1045
Å
Cell b
9.1045
Å
Cell c
8.1006
Å
α angle
74.78
°
β angle
74.78
°
γ angle
24.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zr
Ba
4.00 · 66.7%
Zr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4701
eV/atom
Formation energy
0.4701
eV/atom
Corrected total energy
-21.9668
eV
Raw total energy
-21.9668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.5567
Total magnetisation
0.9127
μB

Additional Information

Prototype ID

AB2_3100_spg71

Decomposition

Zr Ba

Computed at

2023-03-22 03:49:19.102441

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: agm005448742).

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 agm005448742
data_agm005448742
_cell_length_a     9.10455
_cell_length_b     9.10455
_cell_length_c     8.10064
_cell_angle_alpha  74.77642
_cell_angle_beta   74.77642
_cell_angle_gamma  24.23283
_cell_volume       265.48228
_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 0.83672 0.83672 0.10766 1.00000
  Ba2 Ba 0.11661 0.11661 0.43304 1.00000
  Ba3 Ba 0.16328 0.16328 0.89234 1.00000
  Ba4 Ba 0.88339 0.88339 0.56696 1.00000
  Zr1 Zr 0.49726 0.49726 0.82863 1.00000
  Zr2 Zr 0.50274 0.50274 0.17137 1.00000
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