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RbAc2MoO5

Alexandria ALEX

Alex-ID: agm005145362 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
RbAc2MoO5
Alex-ID
agm005145362
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
324.21
ų
Cell a
5.9807
Å
Cell b
7.3627
Å
Cell c
7.3627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2MoO5
Rb
2.00 · 11.1%
Ac
4.00 · 22.2%
Mo
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
-2.7762
eV/atom
Corrected total energy
-139.5853
eV
Raw total energy
-125.5004
eV

Electronic Structure

Indirect band gap
1.6162
eV
Direct band gap
1.8465
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9773
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Rb2MoO4 Ac2O3 Mo

Computed at

2023-01-17 15:16:44.015027

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: agm005145362).

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 agm005145362
data_agm005145362
_cell_length_a     5.98069
_cell_length_b     7.36270
_cell_length_c     7.36270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.20946
_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
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.68177 0.18177 1.00000
  Ac2 Ac 0.50000 0.18177 0.31823 1.00000
  Ac3 Ac 0.50000 0.81823 0.68177 1.00000
  Ac4 Ac 0.50000 0.31823 0.81823 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24297 0.13040 0.63040 1.00000
  O4 O 0.24297 0.86960 0.36960 1.00000
  O5 O 0.24297 0.36960 0.13040 1.00000
  O6 O 0.24297 0.63040 0.86960 1.00000
  O7 O 0.75703 0.13040 0.63040 1.00000
  O8 O 0.75703 0.63040 0.86960 1.00000
  O9 O 0.75703 0.86960 0.36960 1.00000
  O10 O 0.75703 0.36960 0.13040 1.00000
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