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Rb2HoAlO4

Alexandria ALEX

Alex-ID: agm004764530 · Space group: Fddd (#70)

Basic Information

Formula
Rb2HoAlO4
Alex-ID
agm004764530
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
392.34
ų
Cell a
5.5196
Å
Cell b
6.8445
Å
Cell c
11.6793
Å
α angle
84.53
°
β angle
76.33
°
γ angle
66.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HoAlO4
Rb
4.00 · 25.0%
Ho
2.00 · 12.5%
Al
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3663
eV/atom
Formation energy
-2.6077
eV/atom
Corrected total energy
-101.9068
eV
Raw total energy
-96.2885
eV

Electronic Structure

Indirect band gap
2.3105
eV
Direct band gap
2.3105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

RbHoO2 RbAlO2

Computed at

2022-07-18 15:14:39.772181

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: agm004764530).

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 agm004764530
data_agm004764530
_cell_length_a     5.51964
_cell_length_b     6.84448
_cell_length_c     11.67926
_cell_angle_alpha  84.53252
_cell_angle_beta   76.33168
_cell_angle_gamma  66.22048
_cell_volume       392.33787
_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 0.18454 0.00000 0.63092 1.00000
  Rb2 Rb 0.81546 0.00000 0.36908 1.00000
  Rb3 Rb 0.56546 0.50000 0.86908 1.00000
  Rb4 Rb 0.93454 0.50000 0.13092 1.00000
  Ho1 Ho 0.75000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33588 0.82988 0.07896 1.00000
  O2 O 0.24471 0.17012 0.92104 1.00000
  O3 O 0.83424 0.82988 0.92104 1.00000
  O4 O 0.58516 0.17012 0.07896 1.00000
  O5 O 0.41412 0.67012 0.42104 1.00000
  O6 O 0.50529 0.32988 0.57896 1.00000
  O7 O 0.91576 0.67012 0.57896 1.00000
  O8 O 0.16484 0.32988 0.42104 1.00000
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