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AgBi(MoO4)2

Alexandria ALEX

Alex-ID: agm067762298 · Space group: I-4 (#82)

Basic Information

Formula
AgBi(MoO4)2
Alex-ID
agm067762298
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
167.86
ų
Cell a
6.9725
Å
Cell b
6.9725
Å
Cell c
5.3548
Å
α angle
67.43
°
β angle
112.57
°
γ angle
65.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBi(MoO4)2
Ag
1.00 · 8.3%
Bi
1.00 · 8.3%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7813
eV/atom
Corrected total energy
-89.4363
eV
Raw total energy
-76.7559
eV

Electronic Structure

Indirect band gap
2.1642
eV
Direct band gap
2.2525
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

AgBi(MoO4)2

Computed at

2025-03-06 20:41:02

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: agm067762298).

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 agm067762298
data_agm067762298
_cell_length_a     6.97248
_cell_length_b     6.97248
_cell_length_c     5.35475
_cell_angle_alpha  67.43313
_cell_angle_beta   112.56687
_cell_angle_gamma  65.75043
_cell_volume       167.86304
_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 0.43969 0.43969 0.50000 1.00000
  Bi1 Bi 0.68911 0.68911 0.00000 1.00000
  Mo1 Mo 0.94151 0.94151 0.50000 1.00000
  Mo2 Mo 0.19019 0.19019 0.00000 1.00000
  O1 O 0.99710 0.71131 0.40351 1.00000
  O2 O 0.71131 0.99710 0.59649 1.00000
  O3 O 0.35066 0.86808 0.40041 1.00000
  O4 O 0.86808 0.35066 0.59959 1.00000
  O5 O 0.11403 0.42945 0.08245 1.00000
  O6 O 0.42945 0.11403 0.91755 1.00000
  O7 O 0.78782 0.26938 0.11464 1.00000
  O8 O 0.26938 0.78782 0.88536 1.00000
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