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Mn2Zn3O7

Alexandria ALEX

Alex-ID: agm005240211 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Mn2Zn3O7
Alex-ID
agm005240211
Elements
3
Sites
24
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
242.49
ų
Cell a
9.4018
Å
Cell b
9.4018
Å
Cell c
5.2104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Zn3O7
Mn
4.00 · 16.7%
Zn
6.00 · 25.0%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-1.7286
eV/atom
Corrected total energy
-155.2494
eV
Raw total energy
-138.6939
eV

Electronic Structure

Indirect band gap
0.2692
eV
Direct band gap
0.3070
eV
DOS at Fermi level
1.9079
Total magnetisation
11.9378
μB

Additional Information

Prototype ID

A2B3C7_162_spg36

Decomposition

Mn3Zn2O8 MnZn2O4

Computed at

2023-05-10 01:56:26.960966

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: agm005240211).

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 agm005240211
data_agm005240211
_cell_length_a     9.40182
_cell_length_b     9.40182
_cell_length_c     5.21039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.23115
_cell_volume       242.48659
_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 0.14709 0.35216 0.25210 1.00000
  Mn2 Mn 0.85291 0.64784 0.75210 1.00000
  Mn3 Mn 0.64784 0.85291 0.75210 1.00000
  Mn4 Mn 0.35216 0.14709 0.25210 1.00000
  Zn1 Zn 0.75173 0.75173 0.20941 1.00000
  Zn2 Zn 0.24827 0.24827 0.70941 1.00000
  Zn3 Zn 0.95874 0.56346 0.30828 1.00000
  Zn4 Zn 0.04126 0.43654 0.80828 1.00000
  Zn5 Zn 0.56346 0.95874 0.30828 1.00000
  Zn6 Zn 0.43654 0.04126 0.80828 1.00000
  O1 O 0.33853 0.93344 0.19097 1.00000
  O2 O 0.66147 0.06656 0.69097 1.00000
  O3 O 0.06656 0.66147 0.69097 1.00000
  O4 O 0.93344 0.33853 0.19097 1.00000
  O5 O 0.57101 0.30455 0.55668 1.00000
  O6 O 0.42899 0.69545 0.05668 1.00000
  O7 O 0.69545 0.42899 0.05668 1.00000
  O8 O 0.30455 0.57101 0.55668 1.00000
  O9 O 0.00692 0.85406 0.43557 1.00000
  O10 O 0.99308 0.14594 0.93557 1.00000
  O11 O 0.37071 0.37071 0.32341 1.00000
  O12 O 0.62929 0.62929 0.82341 1.00000
  O13 O 0.85406 0.00692 0.43557 1.00000
  O14 O 0.14594 0.99308 0.93557 1.00000
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