Navigation

HEAS Data Platform · Materials Science Database

Ba2ZnSe2(ClO3)2

Alexandria ALEX

Alex-ID: agm010704607 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Ba2ZnSe2(ClO3)2
Alex-ID
agm010704607
Elements
5
Sites
26
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
487.92
ų
Cell a
5.4685
Å
Cell b
6.8923
Å
Cell c
14.0522
Å
α angle
90.00
°
β angle
112.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnSe2(ClO3)2
Ba
4.00 · 15.4%
Zn
2.00 · 7.7%
Se
4.00 · 15.4%
Cl
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-2.1491
eV/atom
Corrected total energy
-144.6011
eV
Raw total energy
-136.1736
eV

Electronic Structure

Indirect band gap
4.2183
eV
Direct band gap
4.2519
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2E6_2_spg58

Decomposition

BaZn(SeO3)2 BaCl2

Computed at

2024-12-29 00:14:45

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: agm010704607).

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 agm010704607
data_agm010704607
_cell_length_a     5.46848
_cell_length_b     6.89227
_cell_length_c     14.05222
_cell_angle_alpha  90.00000
_cell_angle_beta   112.89195
_cell_angle_gamma  90.00000
_cell_volume       487.91824
_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 0.76894 0.70428 0.26900 1.00000
  Ba2 Ba 0.23106 0.29572 0.73100 1.00000
  Ba3 Ba 0.23106 0.20428 0.23100 1.00000
  Ba4 Ba 0.76894 0.79572 0.76900 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.92516 0.24718 0.42541 1.00000
  Se2 Se 0.92516 0.25282 0.92541 1.00000
  Se3 Se 0.07484 0.74718 0.07459 1.00000
  Se4 Se 0.07484 0.75282 0.57459 1.00000
  Cl1 Cl 0.39763 0.67947 0.89794 1.00000
  Cl2 Cl 0.60237 0.32053 0.10206 1.00000
  Cl3 Cl 0.60237 0.17947 0.60206 1.00000
  Cl4 Cl 0.39763 0.82053 0.39794 1.00000
  O1 O 0.13072 0.09994 0.88982 1.00000
  O2 O 0.86928 0.90006 0.11018 1.00000
  O3 O 0.13072 0.40006 0.38982 1.00000
  O4 O 0.86928 0.59994 0.61018 1.00000
  O5 O 0.64851 0.40023 0.38983 1.00000
  O6 O 0.64851 0.09977 0.88983 1.00000
  O7 O 0.35149 0.90023 0.11017 1.00000
  O8 O 0.35149 0.59977 0.61017 1.00000
  O9 O 0.82400 0.41123 0.82431 1.00000
  O10 O 0.17600 0.91123 0.67569 1.00000
  O11 O 0.82400 0.08877 0.32431 1.00000
  O12 O 0.17600 0.58877 0.17569 1.00000
Get direct link