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RbHo(NO3)2

Alexandria ALEX

Alex-ID: agm004945346 · Space group: C2/c (#15)

Basic Information

Formula
RbHo(NO3)2
Alex-ID
agm004945346
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
282.23
ų
Cell a
6.4054
Å
Cell b
6.4054
Å
Cell c
7.4027
Å
α angle
103.59
°
β angle
103.59
°
γ angle
96.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo(NO3)2
Rb
2.00 · 10.0%
Ho
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
-1.6672
eV/atom
Corrected total energy
-135.7445
eV
Raw total energy
-127.3171
eV

Electronic Structure

Indirect band gap
0.0534
eV
Direct band gap
0.0534
eV
DOS at Fermi level
2.9990
Total magnetisation
4.0069
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

RbNO3 Ho(NO3)3 Ho2O3 N2

Computed at

2022-07-27 22:22:20.877309

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: agm004945346).

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 agm004945346
data_agm004945346
_cell_length_a     6.40538
_cell_length_b     6.40538
_cell_length_c     7.40270
_cell_angle_alpha  103.59243
_cell_angle_beta   103.59243
_cell_angle_gamma  96.63137
_cell_volume       282.22635
_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 0.12685 0.87315 0.25000 1.00000
  Rb2 Rb 0.87315 0.12685 0.75000 1.00000
  Ho1 Ho 0.57766 0.42234 0.25000 1.00000
  Ho2 Ho 0.42234 0.57766 0.75000 1.00000
  N1 N 0.37273 0.12898 0.77793 1.00000
  N2 N 0.87102 0.62727 0.72207 1.00000
  N3 N 0.62727 0.87102 0.22207 1.00000
  N4 N 0.12898 0.37273 0.27793 1.00000
  O1 O 0.93707 0.43001 0.24400 1.00000
  O2 O 0.56999 0.06293 0.25600 1.00000
  O3 O 0.06293 0.56999 0.75600 1.00000
  O4 O 0.43001 0.93707 0.74400 1.00000
  O5 O 0.19670 0.27576 0.12691 1.00000
  O6 O 0.72424 0.80330 0.37309 1.00000
  O7 O 0.80330 0.72424 0.87309 1.00000
  O8 O 0.27576 0.19670 0.62691 1.00000
  O9 O 0.29979 0.52555 0.41165 1.00000
  O10 O 0.47445 0.70021 0.08835 1.00000
  O11 O 0.70021 0.47445 0.58835 1.00000
  O12 O 0.52555 0.29979 0.91165 1.00000
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