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MnZnClO2

Alexandria ALEX

Alex-ID: agm005010252 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MnZnClO2
Alex-ID
agm005010252
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
180.69
ų
Cell a
3.6562
Å
Cell b
6.4537
Å
Cell c
7.6624
Å
α angle
87.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnClO2
Mn
2.00 · 20.0%
Zn
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-1.7381
eV/atom
Corrected total energy
-60.6170
eV
Raw total energy
-54.4461
eV

Electronic Structure

Indirect band gap
1.1667
eV
Direct band gap
1.1667
eV
DOS at Fermi level
-0.0050
Total magnetisation
7.9974
μB

Additional Information

Prototype ID

ABCD2_29_spg11

Decomposition

Mn2ZnO4 ZnCl2

Computed at

2022-07-04 21:12:28.547409

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: agm005010252).

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 agm005010252
data_agm005010252
_cell_length_a     3.65623
_cell_length_b     6.45372
_cell_length_c     7.66240
_cell_angle_alpha  87.92464
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.68561
_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
  Mn1 Mn 0.25000 0.49415 0.85234 1.00000
  Mn2 Mn 0.75000 0.50585 0.14766 1.00000
  Zn1 Zn 0.25000 0.68432 0.46392 1.00000
  Zn2 Zn 0.75000 0.31568 0.53608 1.00000
  Cl1 Cl 0.25000 0.86818 0.71130 1.00000
  Cl2 Cl 0.75000 0.13182 0.28870 1.00000
  O1 O 0.75000 0.61047 0.37978 1.00000
  O2 O 0.25000 0.38953 0.62022 1.00000
  O3 O 0.75000 0.42777 0.90120 1.00000
  O4 O 0.25000 0.57223 0.09880 1.00000
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