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Ba2Zr2Ta

Alexandria ALEX

Alex-ID: agm002951884 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Zr2Ta
Alex-ID
agm002951884
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.94
ų
Cell a
4.2916
Å
Cell b
4.2916
Å
Cell c
8.7899
Å
α angle
75.87
°
β angle
75.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zr2Ta
Ba
2.00 · 40.0%
Zr
2.00 · 40.0%
Ta
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2962
eV/atom
Formation energy
1.2962
eV/atom
Corrected total energy
-26.3136
eV
Raw total energy
-26.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ba Zr Ta

Computed at

2016-12-12 16:35:09

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: agm002951884).

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 agm002951884
data_agm002951884
_cell_length_a     4.29163
_cell_length_b     4.29163
_cell_length_c     8.78986
_cell_angle_alpha  75.86994
_cell_angle_beta   75.86994
_cell_angle_gamma  90.00000
_cell_volume       151.93816
_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 0.42357 0.42357 0.15286 1.00000
  Zr2 Zr 0.57643 0.57643 0.84714 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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