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MnAg2

Alexandria ALEX

Alex-ID: agm005482518 · Space group: Cm (#8)

Basic Information

Formula
MnAg2
Alex-ID
agm005482518
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
102.62
ų
Cell a
5.5469
Å
Cell b
5.5469
Å
Cell c
6.8270
Å
α angle
75.19
°
β angle
75.19
°
γ angle
30.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAg2
Mn
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
0.2616
eV/atom
Corrected total energy
-28.1743
eV
Raw total energy
-28.1743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
4.1604
Total magnetisation
8.1519
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Ag Mn

Computed at

2023-03-21 13:49:55.051336

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: agm005482518).

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 agm005482518
data_agm005482518
_cell_length_a     5.54688
_cell_length_b     5.54688
_cell_length_c     6.82703
_cell_angle_alpha  75.19163
_cell_angle_beta   75.19163
_cell_angle_gamma  30.44076
_cell_volume       102.62145
_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 0.94604 0.94604 0.61215 1.00000
  Mn2 Mn 0.27875 0.27875 0.94006 1.00000
  Ag1 Ag 0.99393 0.99393 0.99576 1.00000
  Ag2 Ag 0.61222 0.61222 0.27420 1.00000
  Ag3 Ag 0.33383 0.33383 0.33900 1.00000
  Ag4 Ag 0.66857 0.66857 0.67216 1.00000
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