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ZrGaSb

Alexandria ALEX

Alex-ID: agm070351986 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrGaSb
Alex-ID
agm070351986
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.83
ų
Cell a
8.5967
Å
Cell b
8.5967
Å
Cell c
8.5967
Å
α angle
152.99
°
β angle
152.99
°
γ angle
38.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGaSb
Zr
2.00 · 33.3%
Ga
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.4901
eV/atom
Corrected total energy
-34.3406
eV
Raw total energy
-34.3406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10819_spg119

Decomposition

ZrGa2 Zr2GaSb3

Computed at

2024-07-21 08:52:32.403927

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: agm070351986).

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 agm070351986
data_agm070351986
_cell_length_a     8.59672
_cell_length_b     8.59672
_cell_length_c     8.59672
_cell_angle_alpha  152.98908
_cell_angle_beta   152.98908
_cell_angle_gamma  38.57064
_cell_volume       130.82566
_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
  Zr1 Zr 0.37644 0.37644 0.00000 1.00000
  Zr2 Zr 0.62356 0.62356 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.18172 0.18172 0.00000 1.00000
  Sb2 Sb 0.81828 0.81828 0.00000 1.00000
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