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Zn4Sb8As

Alexandria ALEX

Alex-ID: agm097847445 · Space group: P1 (#1)

Basic Information

Formula
Zn4Sb8As
Alex-ID
agm097847445
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
388.69
ų
Cell a
4.2171
Å
Cell b
10.0973
Å
Cell c
10.4450
Å
α angle
62.34
°
β angle
97.63
°
γ angle
88.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Sb8As
Zn
4.00 · 30.8%
Sb
8.00 · 61.5%
As
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
0.0668
eV/atom
Corrected total energy
-41.8731
eV
Raw total energy
-41.8731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2006_spg1

Decomposition

ZnSb Zn3As2 Sb

Computed at

2025-06-19 20:45:40

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: agm097847445).

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 agm097847445
data_agm097847445
_cell_length_a     4.21708
_cell_length_b     10.09731
_cell_length_c     10.44502
_cell_angle_alpha  62.33724
_cell_angle_beta   97.62502
_cell_angle_gamma  88.77100
_cell_volume       388.68810
_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
  Zn1 Zn 0.92527 0.99660 0.95349 1.00000
  Zn2 Zn 0.05465 0.46567 0.97922 1.00000
  Zn3 Zn 0.84516 0.72037 0.39419 1.00000
  Zn4 Zn 0.82680 0.03847 0.38736 1.00000
  Sb1 Sb 0.60992 0.28449 0.12129 1.00000
  Sb2 Sb 0.71753 0.56565 0.24761 1.00000
  Sb3 Sb 0.94389 0.55082 0.68690 1.00000
  Sb4 Sb 0.88815 0.06781 0.63199 1.00000
  Sb5 Sb 0.31305 0.90743 0.31909 1.00000
  Sb6 Sb 0.33154 0.28618 0.48055 1.00000
  Sb7 Sb 0.46586 0.34075 0.72884 1.00000
  Sb8 Sb 0.13449 0.70125 0.03539 1.00000
  As1 As 0.44370 0.07451 0.03410 1.00000
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