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Zn2Sb

Alexandria ALEX

Alex-ID: agm005451533 · Space group: Immm (#71)

Basic Information

Formula
Zn2Sb
Alex-ID
agm005451533
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
140.27
ų
Cell a
4.4852
Å
Cell b
5.7670
Å
Cell c
5.4228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Sb
Zn
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
0.0896
eV/atom
Corrected total energy
-12.8200
eV
Raw total energy
-12.8200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1134_spg42

Decomposition

ZnSb Zn

Computed at

2023-03-22 02:22:32.523161

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: agm005451533).

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 agm005451533
data_agm005451533
_cell_length_a     4.48520
_cell_length_b     5.76700
_cell_length_c     5.42282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.26727
_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 0.00000 0.21701 0.49944 1.00000
  Zn2 Zn 0.00000 0.78299 0.50056 1.00000
  Zn3 Zn 0.50000 0.71701 0.00056 1.00000
  Zn4 Zn 0.50000 0.28299 0.99944 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
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