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Rb8CeCr4(NO12)2

Alexandria ALEX

Alex-ID: agm010915892 · Space group: P-1 (#2)

Basic Information

Formula
Rb8CeCr4(NO12)2
Alex-ID
agm010915892
Elements
5
Sites
39
Space group
P-1 (#2)
Crystal system
triclinic
Volume
747.24
ų
Cell a
7.5027
Å
Cell b
10.1712
Å
Cell c
10.2989
Å
α angle
106.50
°
β angle
96.48
°
γ angle
91.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8CeCr4(NO12)2
Rb
8.00 · 20.5%
Ce
1.00 · 2.6%
Cr
4.00 · 10.3%
N
2.00 · 5.1%
O
24.00 · 61.5%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-1.9313
eV/atom
Corrected total energy
-262.3888
eV
Raw total energy
-237.4819
eV

Electronic Structure

Indirect band gap
0.0040
eV
Direct band gap
0.0102
eV
DOS at Fermi level
29.4352
Total magnetisation
1.3683
μB

Additional Information

Prototype ID

AB2C4D8E24_2_spg2

Decomposition

Rb2Cr2O7 Rb2CrO4 RbO12 RbNO3 CeO2

Computed at

2025-02-17 13:12:23.565943

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: agm010915892).

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 agm010915892
data_agm010915892
_cell_length_a     7.50271
_cell_length_b     10.17121
_cell_length_c     10.29889
_cell_angle_alpha  106.49737
_cell_angle_beta   96.48043
_cell_angle_gamma  91.63295
_cell_volume       747.24244
_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 0.98428 0.73681 0.23817 1.00000
  Rb2 Rb 0.75668 0.48926 0.46936 1.00000
  Rb3 Rb 0.24332 0.51074 0.53064 1.00000
  Rb4 Rb 0.62539 0.31566 0.06224 1.00000
  Rb5 Rb 0.36656 0.09160 0.34722 1.00000
  Rb6 Rb 0.01572 0.26319 0.76183 1.00000
  Rb7 Rb 0.63344 0.90840 0.65278 1.00000
  Rb8 Rb 0.37461 0.68434 0.93776 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.13861 0.87715 0.64029 1.00000
  Cr2 Cr 0.85334 0.61444 0.84155 1.00000
  Cr3 Cr 0.86139 0.12285 0.35971 1.00000
  Cr4 Cr 0.14666 0.38556 0.15845 1.00000
  N1 N 0.49343 0.69784 0.29033 1.00000
  N2 N 0.50657 0.30216 0.70967 1.00000
  O1 O 0.78650 0.51150 0.92682 1.00000
  O2 O 0.32314 0.34615 0.24871 1.00000
  O3 O 0.70625 0.20589 0.29356 1.00000
  O4 O 0.96013 0.75948 0.95531 1.00000
  O5 O 0.52245 0.31983 0.59442 1.00000
  O6 O 0.03987 0.24052 0.04469 1.00000
  O7 O 0.99334 0.76224 0.52809 1.00000
  O8 O 0.21350 0.48850 0.07318 1.00000
  O9 O 0.47755 0.68017 0.40558 1.00000
  O10 O 0.60330 0.21999 0.75277 1.00000
  O11 O 0.67686 0.65385 0.75129 1.00000
  O12 O 0.39308 0.36695 0.78136 1.00000
  O13 O 0.75132 0.01138 0.95832 1.00000
  O14 O 0.23875 0.97675 0.56523 1.00000
  O15 O 0.39670 0.78001 0.24723 1.00000
  O16 O 0.60692 0.63305 0.21864 1.00000
  O17 O 0.02755 0.97598 0.76604 1.00000
  O18 O 0.00666 0.23776 0.47191 1.00000
  O19 O 0.24868 0.98862 0.04168 1.00000
  O20 O 0.76125 0.02325 0.43477 1.00000
  O21 O 0.00571 0.46459 0.26440 1.00000
  O22 O 0.29375 0.79411 0.70644 1.00000
  O23 O 0.99429 0.53541 0.73560 1.00000
  O24 O 0.97245 0.02402 0.23396 1.00000
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