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MnAg4

Alexandria ALEX

Alex-ID: agm002162139 · Space group: I4/m (#87)

Basic Information

Formula
MnAg4
Alex-ID
agm002162139
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
86.35
ų
Cell a
4.0440
Å
Cell b
5.0440
Å
Cell c
5.0439
Å
α angle
80.60
°
β angle
66.37
°
γ angle
66.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAg4
Mn
1.00 · 20.0%
Ag
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
0.1252
eV/atom
Corrected total energy
-19.9488
eV
Raw total energy
-19.9488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.7844
Total magnetisation
4.0069
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Ag Mn

Computed at

2018-05-24 19:03:55

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: agm002162139).

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 agm002162139
data_agm002162139
_cell_length_a     4.04401
_cell_length_b     5.04397
_cell_length_c     5.04395
_cell_angle_alpha  80.59630
_cell_angle_beta   66.36695
_cell_angle_gamma  66.36705
_cell_volume       86.35127
_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
  Ag1 Ag 0.20301 0.39844 0.19554 1.00000
  Ag2 Ag 0.60134 0.19573 0.60159 1.00000
  Ag3 Ag 0.39866 0.80427 0.39841 1.00000
  Ag4 Ag 0.79699 0.60156 0.80446 1.00000
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