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Rb2ThH8N5O19

Alexandria ALEX

Alex-ID: agm006304902 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Rb2ThH8N5O19
Alex-ID
agm006304902
Elements
5
Sites
70
Space group
Cc (#9)
Crystal system
monoclinic
Volume
889.33
ų
Cell a
7.0581
Å
Cell b
7.0581
Å
Cell c
18.5658
Å
α angle
81.70
°
β angle
98.30
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ThH8N5O19
Rb
4.00 · 5.7%
Th
2.00 · 2.9%
H
16.00 · 22.9%
N
10.00 · 14.3%
O
38.00 · 54.3%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-1.4684
eV/atom
Corrected total energy
-441.2739
eV
Raw total energy
-414.5869
eV

Electronic Structure

Indirect band gap
0.0682
eV
Direct band gap
0.0697
eV
DOS at Fermi level
11.5565
Total magnetisation
2.2317
μB

Additional Information

Prototype ID

AB2C5D8E19_0_spg9

Decomposition

Rb2Th(NO3)6 H2O RbNO3 ThO2 N2

Computed at

2024-12-05 09:53:40

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: agm006304902).

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 agm006304902
data_agm006304902
_cell_length_a     7.05812
_cell_length_b     7.05812
_cell_length_c     18.56581
_cell_angle_alpha  81.70148
_cell_angle_beta   98.29852
_cell_angle_gamma  101.87330
_cell_volume       889.33075
_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 0.86205 0.93686 0.36970 1.00000
  Rb2 Rb 0.06314 0.13795 0.86970 1.00000
  Rb3 Rb 0.44177 0.33842 0.41989 1.00000
  Rb4 Rb 0.66158 0.55823 0.91989 1.00000
  Th1 Th 0.19404 0.69740 0.60041 1.00000
  Th2 Th 0.30260 0.80596 0.10041 1.00000
  H1 H 0.82122 0.90231 0.57936 1.00000
  H2 H 0.09769 0.17878 0.07936 1.00000
  H3 H 0.99980 0.07300 0.56209 1.00000
  H4 H 0.92700 0.00020 0.06209 1.00000
  H5 H 0.39214 0.32417 0.62735 1.00000
  H6 H 0.67583 0.60786 0.12735 1.00000
  H7 H 0.57123 0.49830 0.63789 1.00000
  H8 H 0.50170 0.42877 0.13789 1.00000
  H9 H 0.49603 0.21270 0.81485 1.00000
  H10 H 0.78730 0.50397 0.31485 1.00000
  H11 H 0.42801 0.37965 0.75989 1.00000
  H12 H 0.62035 0.57199 0.25989 1.00000
  H13 H 0.89244 0.81870 0.76490 1.00000
  H14 H 0.18130 0.10756 0.26490 1.00000
  H15 H 0.66923 0.81454 0.76602 1.00000
  H16 H 0.18546 0.33077 0.26602 1.00000
  N1 N 0.53276 0.04739 0.59916 1.00000
  N2 N 0.95261 0.46724 0.09916 1.00000
  N3 N 0.57446 0.09620 0.19517 1.00000
  N4 N 0.90380 0.42554 0.69517 1.00000
  N5 N 0.17294 0.63822 0.95466 1.00000
  N6 N 0.36178 0.82706 0.45466 1.00000
  N7 N 0.18037 0.71742 0.25768 1.00000
  N8 N 0.28258 0.81963 0.75768 1.00000
  N9 N 0.58239 0.04002 0.99251 1.00000
  N10 N 0.95998 0.41761 0.49251 1.00000
  O1 O 0.65396 0.19426 0.57991 1.00000
  O2 O 0.80574 0.34604 0.07991 1.00000
  O3 O 0.12989 0.43964 0.09905 1.00000
  O4 O 0.56036 0.87011 0.59905 1.00000
  O5 O 0.94088 0.64050 0.11316 1.00000
  O6 O 0.35950 0.05912 0.61316 1.00000
  O7 O 0.67961 0.20434 0.23766 1.00000
  O8 O 0.79566 0.32039 0.73766 1.00000
  O9 O 0.58040 0.91358 0.19947 1.00000
  O10 O 0.08642 0.41960 0.69947 1.00000
  O11 O 0.44815 0.15709 0.14371 1.00000
  O12 O 0.84291 0.55185 0.64371 1.00000
  O13 O 0.10004 0.53487 0.90488 1.00000
  O14 O 0.46513 0.89996 0.40488 1.00000
  O15 O 0.07560 0.74950 0.97869 1.00000
  O16 O 0.25050 0.92440 0.47869 1.00000
  O17 O 0.34322 0.63180 0.99067 1.00000
  O18 O 0.36820 0.65678 0.49067 1.00000
  O19 O 0.11635 0.67383 0.31792 1.00000
  O20 O 0.32617 0.88365 0.81792 1.00000
  O21 O 0.17217 0.88230 0.21787 1.00000
  O22 O 0.11770 0.82783 0.71787 1.00000
  O23 O 0.25579 0.59865 0.22884 1.00000
  O24 O 0.40135 0.74421 0.72884 1.00000
  O25 O 0.68565 0.12282 0.94371 1.00000
  O26 O 0.87718 0.31435 0.44371 1.00000
  O27 O 0.40480 0.06205 0.99196 1.00000
  O28 O 0.93795 0.59520 0.49196 1.00000
  O29 O 0.64524 0.92305 0.04724 1.00000
  O30 O 0.07695 0.35476 0.54724 1.00000
  O31 O 0.95627 0.92984 0.56642 1.00000
  O32 O 0.07016 0.04373 0.06642 1.00000
  O33 O 0.42867 0.45944 0.64021 1.00000
  O34 O 0.54056 0.57133 0.14021 1.00000
  O35 O 0.43404 0.32543 0.81160 1.00000
  O36 O 0.67457 0.56596 0.31160 1.00000
  O37 O 0.79583 0.82847 0.79665 1.00000
  O38 O 0.17153 0.20417 0.29665 1.00000
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