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Ag5Mo(O2F)2

Alexandria ALEX

Alex-ID: agm004680225 · Space group: Amm2 (#38)

Basic Information

Formula
Ag5Mo(O2F)2
Alex-ID
agm004680225
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
201.04
ų
Cell a
5.2507
Å
Cell b
6.3733
Å
Cell c
6.5930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Mo(O2F)2
Ag
5.00 · 41.7%
Mo
1.00 · 8.3%
O
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-1.0593
eV/atom
Corrected total energy
-60.4734
eV
Raw total energy
-54.1332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5_30_spg38

Decomposition

Ag3F2 Ag2F Ag2Mo2O7 AgO

Computed at

2022-06-22 22:40:53.460644

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: agm004680225).

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 agm004680225
data_agm004680225
_cell_length_a     5.25068
_cell_length_b     6.37330
_cell_length_c     6.59304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.32602
_cell_volume       201.04200
_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 0.05490 0.37670 0.22160 1.00000
  Ag2 Ag 0.34644 1.00000 0.50000 1.00000
  Ag3 Ag 0.05490 0.37670 0.77840 1.00000
  Ag4 Ag 0.67820 0.62330 0.77840 1.00000
  Ag5 Ag 0.67820 0.62330 0.22160 1.00000
  Mo1 Mo 0.45129 0.00000 0.00000 1.00000
  O1 O 0.65163 0.00000 0.22663 1.00000
  O2 O 0.65163 0.00000 0.77337 1.00000
  O3 O 0.37598 0.25223 0.00000 1.00000
  O4 O 0.12375 0.74777 0.00000 1.00000
  F1 F 0.98472 0.63071 0.50000 1.00000
  F2 F 0.35401 0.36929 0.50000 1.00000
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