Navigation

HEAS Data Platform · Materials Science Database

Ba2ZnAsO

Alexandria ALEX

Alex-ID: agm005000910 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2ZnAsO
Alex-ID
agm005000910
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
262.59
ų
Cell a
4.2162
Å
Cell b
7.0356
Å
Cell c
9.4091
Å
α angle
109.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnAsO
Ba
4.00 · 40.0%
Zn
2.00 · 20.0%
As
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-1.4853
eV/atom
Corrected total energy
-44.3159
eV
Raw total energy
-42.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
4.3072
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCD2_1664_spg11

Decomposition

Ba2ZnAs2 Ba4Zn51 BaO Ba(ZnAs)2

Computed at

2022-07-05 00:17:24.952405

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: agm005000910).

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 agm005000910
data_agm005000910
_cell_length_a     4.21619
_cell_length_b     7.03562
_cell_length_c     9.40905
_cell_angle_alpha  109.80675
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.59363
_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 0.75000 0.79898 0.61380 1.00000
  Ba2 Ba 0.75000 0.78339 0.02924 1.00000
  Ba3 Ba 0.25000 0.20102 0.38620 1.00000
  Ba4 Ba 0.25000 0.21661 0.97076 1.00000
  Zn1 Zn 0.25000 0.52163 0.73623 1.00000
  Zn2 Zn 0.75000 0.47837 0.26377 1.00000
  As1 As 0.25000 0.67609 0.29085 1.00000
  As2 As 0.75000 0.32391 0.70915 1.00000
  O1 O 0.25000 0.82159 0.84547 1.00000
  O2 O 0.75000 0.17841 0.15452 1.00000
Get direct link