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Ba2Zn2As3

Alexandria ALEX

Alex-ID: agm010107912 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Zn2As3
Alex-ID
agm010107912
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.40
ų
Cell a
7.2568
Å
Cell b
7.2568
Å
Cell c
8.2632
Å
α angle
53.51
°
β angle
53.51
°
γ angle
34.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zn2As3
Ba
2.00 · 28.6%
Zn
2.00 · 28.6%
As
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.6727
eV/atom
Corrected total energy
-25.0593
eV
Raw total energy
-25.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

Ba2ZnAs2 Ba3As4 Ba(ZnAs)2

Computed at

2024-04-11 01:39:27.378849

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: agm010107912).

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 agm010107912
data_agm010107912
_cell_length_a     7.25679
_cell_length_b     7.25679
_cell_length_c     8.26324
_cell_angle_alpha  53.51126
_cell_angle_beta   53.51126
_cell_angle_gamma  34.61836
_cell_volume       193.39985
_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 0.44345 0.44345 0.78592 1.00000
  Ba2 Ba 0.55655 0.55655 0.21408 1.00000
  Zn1 Zn 0.79050 0.79050 0.34431 1.00000
  Zn2 Zn 0.20950 0.20950 0.65569 1.00000
  As1 As 0.81760 0.81760 0.63746 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.18240 0.18240 0.36254 1.00000
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