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Mn(CoAg)2

Alexandria ALEX

Alex-ID: agm005411930 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn(CoAg)2
Alex-ID
agm005411930
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.93
ų
Cell a
6.3964
Å
Cell b
6.3964
Å
Cell c
6.3964
Å
α angle
145.89
°
β angle
145.89
°
γ angle
49.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CoAg)2
Mn
1.00 · 20.0%
Co
2.00 · 40.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6497
eV/atom
Formation energy
0.6476
eV/atom
Corrected total energy
-25.8817
eV
Raw total energy
-25.8817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
3.1092
Total magnetisation
7.6290
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mn3Co2 Co Ag

Computed at

2023-03-17 18:03:33.040888

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: agm005411930).

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 agm005411930
data_agm005411930
_cell_length_a     6.39644
_cell_length_b     6.39644
_cell_length_c     6.39644
_cell_angle_alpha  145.89140
_cell_angle_beta   145.89140
_cell_angle_gamma  49.00810
_cell_volume       81.92992
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.58940 0.58940 0.00000 1.00000
  Co2 Co 0.41060 0.41060 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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