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Ag4Mo3

Alexandria ALEX

Alex-ID: agm005487876 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag4Mo3
Alex-ID
agm005487876
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.27
ų
Cell a
16.0047
Å
Cell b
16.0047
Å
Cell c
16.0047
Å
α angle
170.26
°
β angle
170.26
°
γ angle
13.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Mo3
Ag
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3980
eV/atom
Formation energy
0.3980
eV/atom
Corrected total energy
-41.1121
eV
Raw total energy
-41.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.5200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mo Ag

Computed at

2023-03-19 10:16:37.364798

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: agm005487876).

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 agm005487876
data_agm005487876
_cell_length_a     16.00471
_cell_length_b     16.00471
_cell_length_c     16.00471
_cell_angle_alpha  170.26261
_cell_angle_beta   170.26261
_cell_angle_gamma  13.78742
_cell_volume       117.26992
_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
  Ag1 Ag 0.14389 0.14389 0.00000 1.00000
  Ag2 Ag 0.42877 0.42877 0.00000 1.00000
  Ag3 Ag 0.57123 0.57123 0.00000 1.00000
  Ag4 Ag 0.85611 0.85611 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.28514 0.28514 0.00000 1.00000
  Mo3 Mo 0.71486 0.71486 0.00000 1.00000
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