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Mn4Ag

Alexandria ALEX

Alex-ID: agm005410176 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Ag
Alex-ID
agm005410176
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.21
ų
Cell a
5.4816
Å
Cell b
5.4816
Å
Cell c
5.4816
Å
α angle
139.72
°
β angle
139.72
°
γ angle
58.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Ag
Mn
4.00 · 80.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4465
eV/atom
Formation energy
0.4465
eV/atom
Corrected total energy
-37.2971
eV
Raw total energy
-37.2971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
3.1192
Total magnetisation
0.9271
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Ag Mn

Computed at

2023-03-17 17:52:28.601618

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: agm005410176).

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 agm005410176
data_agm005410176
_cell_length_a     5.48164
_cell_length_b     5.48164
_cell_length_c     5.48164
_cell_angle_alpha  139.72462
_cell_angle_beta   139.72462
_cell_angle_gamma  58.27167
_cell_volume       68.21108
_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 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.38354 0.38354 0.00000 1.00000
  Mn3 Mn 0.61646 0.61646 0.00000 1.00000
  Mn4 Mn 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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