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Rb2TmCd(MoO4)4

Alexandria ALEX

Alex-ID: agm010260533 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2TmCd(MoO4)4
Alex-ID
agm010260533
Elements
5
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.95
ų
Cell a
9.9503
Å
Cell b
9.9503
Å
Cell c
10.4668
Å
α angle
58.32
°
β angle
58.32
°
γ angle
35.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TmCd(MoO4)4
Rb
2.00 · 8.3%
Tm
1.00 · 4.2%
Cd
1.00 · 4.2%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-2.2569
eV/atom
Corrected total energy
-184.1510
eV
Raw total energy
-158.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
23.0259
Total magnetisation
1.2108
μB

Additional Information

Prototype ID

ABC2D4E16_6_spg12

Decomposition

RbO12 Rb2Mo3O10 Rb2Cd2(MoO4)3 RbTm(MoO4)2 CdMoO4

Computed at

2024-07-25 03:29:19.666848

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: agm010260533).

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 agm010260533
data_agm010260533
_cell_length_a     9.95034
_cell_length_b     9.95034
_cell_length_c     10.46684
_cell_angle_alpha  58.32206
_cell_angle_beta   58.32206
_cell_angle_gamma  35.32126
_cell_volume       499.95236
_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 0.24739 0.24739 0.25139 1.00000
  Rb2 Rb 0.75261 0.75261 0.74861 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.12266 0.12266 0.04224 1.00000
  Mo2 Mo 0.62393 0.62393 0.54503 1.00000
  Mo3 Mo 0.87734 0.87734 0.95776 1.00000
  Mo4 Mo 0.37607 0.37607 0.45497 1.00000
  O1 O 0.23375 0.23375 0.92566 1.00000
  O2 O 0.73567 0.73567 0.43776 1.00000
  O3 O 0.76625 0.76625 0.07434 1.00000
  O4 O 0.26433 0.26433 0.56224 1.00000
  O5 O 0.83701 0.33211 0.00022 1.00000
  O6 O 0.34508 0.83624 0.49491 1.00000
  O7 O 0.33211 0.83701 0.00022 1.00000
  O8 O 0.83624 0.34508 0.49491 1.00000
  O9 O 0.09175 0.09175 0.23798 1.00000
  O10 O 0.58472 0.58472 0.74761 1.00000
  O11 O 0.16299 0.66789 0.99978 1.00000
  O12 O 0.65492 0.16376 0.50509 1.00000
  O13 O 0.66789 0.16299 0.99978 1.00000
  O14 O 0.16376 0.65492 0.50509 1.00000
  O15 O 0.90825 0.90825 0.76202 1.00000
  O16 O 0.41528 0.41528 0.25239 1.00000
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