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BaZr2

Alexandria ALEX

Alex-ID: agm005448279 · Space group: C2/m (#12)

Basic Information

Formula
BaZr2
Alex-ID
agm005448279
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.00
ų
Cell a
8.0464
Å
Cell b
8.0464
Å
Cell c
7.4964
Å
α angle
73.46
°
β angle
73.46
°
γ angle
24.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr2
Ba
2.00 · 33.3%
Zr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4092
eV/atom
Formation energy
0.4092
eV/atom
Corrected total energy
-35.5827
eV
Raw total energy
-35.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
8.4374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_103_spg12

Decomposition

Zr Ba

Computed at

2023-03-22 03:23:11.429260

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: agm005448279).

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 agm005448279
data_agm005448279
_cell_length_a     8.04638
_cell_length_b     8.04638
_cell_length_c     7.49643
_cell_angle_alpha  73.46342
_cell_angle_beta   73.46342
_cell_angle_gamma  24.15313
_cell_volume       189.99530
_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 0.96235 0.96235 0.79530 1.00000
  Ba2 Ba 0.03765 0.03765 0.20470 1.00000
  Zr1 Zr 0.66977 0.66977 0.49125 1.00000
  Zr2 Zr 0.27457 0.27457 0.15427 1.00000
  Zr3 Zr 0.72543 0.72543 0.84573 1.00000
  Zr4 Zr 0.33023 0.33023 0.50875 1.00000
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