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Ba3Zr

Alexandria ALEX

Alex-ID: agm005489113 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba3Zr
Alex-ID
agm005489113
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
372.66
ų
Cell a
8.1529
Å
Cell b
8.1529
Å
Cell c
6.4721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Zr
Ba
6.00 · 75.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5423
eV/atom
Formation energy
0.5423
eV/atom
Corrected total energy
-24.2942
eV
Raw total energy
-24.2942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
15.8254
Total magnetisation
4.8291
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Zr Ba

Computed at

2023-03-20 10:43:00.579166

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: agm005489113).

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 agm005489113
data_agm005489113
_cell_length_a     8.15289
_cell_length_b     8.15289
_cell_length_c     6.47209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97327
_cell_volume       372.66235
_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 0.17460 0.82540 0.75000 1.00000
  Ba2 Ba 0.82540 0.17460 0.25000 1.00000
  Ba3 Ba 0.65089 0.82547 0.75000 1.00000
  Ba4 Ba 0.34911 0.17453 0.25000 1.00000
  Ba5 Ba 0.82547 0.65089 0.25000 1.00000
  Ba6 Ba 0.17453 0.34911 0.75000 1.00000
  Zr1 Zr 0.66588 0.33412 0.75000 1.00000
  Zr2 Zr 0.33412 0.66588 0.25000 1.00000
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