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Rb4Tm3MoO8

Alexandria ALEX

Alex-ID: agm004713086 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4Tm3MoO8
Alex-ID
agm004713086
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
263.94
ų
Cell a
6.8464
Å
Cell b
7.6083
Å
Cell c
6.8473
Å
α angle
116.74
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tm3MoO8
Rb
4.00 · 25.0%
Tm
3.00 · 18.8%
Mo
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-2.7782
eV/atom
Corrected total energy
-112.2321
eV
Raw total energy
-103.0828
eV

Electronic Structure

Indirect band gap
2.4711
eV
Direct band gap
3.0230
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

RbTmO2 Rb2MoO4 Mo

Computed at

2023-02-05 01:52:48.681172

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: agm004713086).

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 agm004713086
data_agm004713086
_cell_length_a     6.84638
_cell_length_b     7.60825
_cell_length_c     6.84725
_cell_angle_alpha  116.73797
_cell_angle_beta   119.99577
_cell_angle_gamma  90.00000
_cell_volume       263.94363
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22276 0.67296 0.95014 1.00000
  O2 O 0.22279 0.67298 0.44558 1.00000
  O3 O 0.27556 0.32659 0.55111 1.00000
  O4 O 0.72737 0.67296 0.95014 1.00000
  O5 O 0.27263 0.32704 0.04986 1.00000
  O6 O 0.72444 0.67341 0.44889 1.00000
  O7 O 0.77721 0.32702 0.55442 1.00000
  O8 O 0.77724 0.32704 0.04986 1.00000
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