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Mn3Zn2AsO12

Alexandria ALEX

Alex-ID: agm005230739 · Space group: Cm (#8)

Basic Information

Formula
Mn3Zn2AsO12
Alex-ID
agm005230739
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.23
ų
Cell a
12.1301
Å
Cell b
12.1301
Å
Cell c
7.7839
Å
α angle
85.26
°
β angle
85.26
°
γ angle
14.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Zn2AsO12
Mn
3.00 · 16.7%
Zn
2.00 · 11.1%
As
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-1.4878
eV/atom
Corrected total energy
-120.9940
eV
Raw total energy
-107.5239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.7754
Total magnetisation
12.2332
μB

Additional Information

Prototype ID

AB2C3D12_136_spg8

Decomposition

Zn3(AsO4)2 MnO2 Mn3ZnO10

Computed at

2023-05-07 22:35:01.167712

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: agm005230739).

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 agm005230739
data_agm005230739
_cell_length_a     12.13013
_cell_length_b     12.13013
_cell_length_c     7.78388
_cell_angle_alpha  85.26320
_cell_angle_beta   85.26320
_cell_angle_gamma  14.16100
_cell_volume       279.22820
_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 0.99928 0.99928 0.97996 1.00000
  Mn2 Mn 0.41409 0.41409 0.19817 1.00000
  Mn3 Mn 0.58505 0.58505 0.68469 1.00000
  Zn1 Zn 0.83279 0.83279 0.43284 1.00000
  Zn2 Zn 0.20982 0.20982 0.57518 1.00000
  As1 As 0.60224 0.60224 0.20991 1.00000
  O1 O 0.57467 0.57467 0.41105 1.00000
  O2 O 0.38841 0.38841 0.43060 1.00000
  O3 O 0.27878 0.27878 0.47847 1.00000
  O4 O 0.75529 0.75529 0.88083 1.00000
  O5 O 0.96862 0.96862 0.21166 1.00000
  O6 O 0.03568 0.03568 0.74697 1.00000
  O7 O 0.86646 0.86646 0.16186 1.00000
  O8 O 0.13928 0.13928 0.67209 1.00000
  O9 O 0.45249 0.45249 0.95270 1.00000
  O10 O 0.56196 0.56196 0.03799 1.00000
  O11 O 0.14599 0.14599 0.17243 1.00000
  O12 O 0.80677 0.80677 0.86731 1.00000
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