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Mn3Ag4

Alexandria ALEX

Alex-ID: agm005488142 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Ag4
Alex-ID
agm005488142
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.54
ų
Cell a
13.8511
Å
Cell b
13.8511
Å
Cell c
13.8511
Å
α angle
168.34
°
β angle
168.34
°
γ angle
16.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ag4
Mn
3.00 · 42.9%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2991
eV/atom
Formation energy
0.2991
eV/atom
Corrected total energy
-36.8198
eV
Raw total energy
-36.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.4857
Total magnetisation
3.8617
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Ag Mn

Computed at

2023-03-18 01:54:34.676599

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: agm005488142).

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 agm005488142
data_agm005488142
_cell_length_a     13.85108
_cell_length_b     13.85108
_cell_length_c     13.85108
_cell_angle_alpha  168.33964
_cell_angle_beta   168.33964
_cell_angle_gamma  16.51895
_cell_volume       108.54305
_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
  Mn2 Mn 0.72947 0.72947 0.00000 1.00000
  Mn3 Mn 0.27053 0.27053 0.00000 1.00000
  Ag1 Ag 0.84551 0.84551 0.00000 1.00000
  Ag2 Ag 0.57381 0.57381 0.00000 1.00000
  Ag3 Ag 0.42619 0.42619 0.00000 1.00000
  Ag4 Ag 0.15449 0.15449 0.00000 1.00000
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