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Mn2Zn6Ag

Alexandria ALEX

Alex-ID: agm005668328 · Space group: Imm2 (#44)

Basic Information

Formula
Mn2Zn6Ag
Alex-ID
agm005668328
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
143.82
ų
Cell a
4.2183
Å
Cell b
7.2151
Å
Cell c
7.2151
Å
α angle
43.63
°
β angle
73.00
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Zn6Ag
Mn
2.00 · 22.2%
Zn
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
0.1460
eV/atom
Corrected total energy
-27.5457
eV
Raw total energy
-27.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.4704
Total magnetisation
6.7580
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Zn2Ag MnZn3 Mn

Computed at

2023-07-08 17:48:16.986972

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: agm005668328).

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 agm005668328
data_agm005668328
_cell_length_a     4.21828
_cell_length_b     7.21506
_cell_length_c     7.21506
_cell_angle_alpha  43.63339
_cell_angle_beta   73.00432
_cell_angle_gamma  73.00431
_cell_volume       143.82091
_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 0.11010 0.38991 0.38991 1.00000
  Mn2 Mn 0.89300 0.60699 0.60699 1.00000
  Zn1 Zn 0.30944 0.94415 0.43698 1.00000
  Zn2 Zn 0.70568 0.04108 0.54760 1.00000
  Zn3 Zn 0.70568 0.54760 0.04108 1.00000
  Zn4 Zn 0.50970 0.25569 0.72486 1.00000
  Zn5 Zn 0.50970 0.72486 0.25569 1.00000
  Zn6 Zn 0.30944 0.43698 0.94415 1.00000
  Ag1 Ag 0.94726 0.05273 0.05273 1.00000
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