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AgMo8

Alexandria ALEX

Alex-ID: agm005503298 · Space group: I4/mmm (#139)

Basic Information

Formula
AgMo8
Alex-ID
agm005503298
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.42
ų
Cell a
6.9586
Å
Cell b
6.9586
Å
Cell c
6.9586
Å
α angle
92.97
°
β angle
92.97
°
γ angle
153.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgMo8
Ag
1.00 · 11.1%
Mo
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
0.2091
eV/atom
Corrected total energy
-87.6181
eV
Raw total energy
-87.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Mo Ag

Computed at

2023-03-19 13:57:18.232395

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: agm005503298).

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 agm005503298
data_agm005503298
_cell_length_a     6.95855
_cell_length_b     6.95855
_cell_length_c     6.95855
_cell_angle_alpha  92.96874
_cell_angle_beta   92.96874
_cell_angle_gamma  153.69113
_cell_volume       145.41814
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.33400 0.00000 0.33400 1.00000
  Mo2 Mo 0.66600 0.00000 0.66600 1.00000
  Mo3 Mo 0.00000 0.66600 0.66600 1.00000
  Mo4 Mo 0.32575 0.67425 0.00000 1.00000
  Mo5 Mo 0.67425 0.67425 0.34850 1.00000
  Mo6 Mo 0.00000 0.33400 0.33400 1.00000
  Mo7 Mo 0.32575 0.32575 0.65150 1.00000
  Mo8 Mo 0.67425 0.32575 0.00000 1.00000
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