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Ba2ZrTe

Alexandria ALEX

Alex-ID: agm002906889 · Space group: I-42d (#122)

Basic Information

Formula
Ba2ZrTe
Alex-ID
agm002906889
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
308.93
ų
Cell a
9.8541
Å
Cell b
9.8541
Å
Cell c
7.6599
Å
α angle
49.97
°
β angle
49.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZrTe
Te
2.00 · 25.0%
Ba
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9737
eV/atom
Formation energy
0.0780
eV/atom
Corrected total energy
-30.4468
eV
Raw total energy
-30.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
11.1427
Total magnetisation
2.8911
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba Zr BaTe

Computed at

2016-03-16 23:39:24

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: agm002906889).

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 agm002906889
data_agm002906889
_cell_length_a     9.85406
_cell_length_b     9.85406
_cell_length_c     7.65986
_cell_angle_alpha  49.96709
_cell_angle_beta   49.96709
_cell_angle_gamma  90.00000
_cell_volume       308.93465
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.66387 0.12500 0.25000 1.00000
  Ba2 Ba 0.08613 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.33613 0.75000 1.00000
  Ba4 Ba 0.87500 0.91387 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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