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Ba(ZnSb)3

Alexandria ALEX

Alex-ID: agm005961460 · Space group: P6_3/m (#176)

Basic Information

Formula
Ba(ZnSb)3
Alex-ID
agm005961460
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
450.35
ų
Cell a
4.6211
Å
Cell b
10.6085
Å
Cell c
10.6082
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(ZnSb)3
Ba
2.00 · 14.3%
Zn
6.00 · 42.9%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.3239
eV/atom
Corrected total energy
-40.7835
eV
Raw total energy
-40.7835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.2959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_119_spg176

Decomposition

ZnSb Ba(ZnSb)2

Computed at

2023-08-07 01:03:27.337896

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: agm005961460).

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 agm005961460
data_agm005961460
_cell_length_a     4.62112
_cell_length_b     10.60845
_cell_length_c     10.60823
_cell_angle_alpha  120.00583
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       450.34719
_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 0.25000 0.66665 0.33334 1.00000
  Ba2 Ba 0.75000 0.33335 0.66666 1.00000
  Zn1 Zn 0.25000 0.59418 0.93613 1.00000
  Zn2 Zn 0.25000 0.06389 0.65802 1.00000
  Zn3 Zn 0.25000 0.34193 0.40581 1.00000
  Zn4 Zn 0.75000 0.40582 0.06387 1.00000
  Zn5 Zn 0.75000 0.93611 0.34198 1.00000
  Zn6 Zn 0.75000 0.65807 0.59419 1.00000
  Sb1 Sb 0.25000 0.08366 0.39878 1.00000
  Sb2 Sb 0.25000 0.60119 0.68488 1.00000
  Sb3 Sb 0.25000 0.31513 0.91632 1.00000
  Sb4 Sb 0.75000 0.91634 0.60122 1.00000
  Sb5 Sb 0.75000 0.39881 0.31512 1.00000
  Sb6 Sb 0.75000 0.68487 0.08368 1.00000
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