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Rb3Er3Ni2

Alexandria ALEX

Alex-ID: agm009591122 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Rb3Er3Ni2
Alex-ID
agm009591122
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
320.54
ų
Cell a
5.1544
Å
Cell b
7.1267
Å
Cell c
8.8574
Å
α angle
80.12
°
β angle
89.90
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Er3Ni2
Rb
3.00 · 37.5%
Er
3.00 · 37.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6669
eV/atom
Formation energy
0.4175
eV/atom
Corrected total energy
-24.8187
eV
Raw total energy
-24.8187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.2945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Er3Ni ErNi Rb

Computed at

2024-05-30 10:20:02.107773

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: agm009591122).

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 agm009591122
data_agm009591122
_cell_length_a     5.15441
_cell_length_b     7.12673
_cell_length_c     8.85736
_cell_angle_alpha  80.11950
_cell_angle_beta   89.89552
_cell_angle_gamma  89.87118
_cell_volume       320.54047
_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 0.00159 0.64273 0.65183 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.99841 0.35727 0.34817 1.00000
  Er1 Er 0.50044 0.08645 0.70904 1.00000
  Er2 Er 0.49956 0.91355 0.29096 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00040 0.11800 0.70970 1.00000
  Ni2 Ni 0.99960 0.88200 0.29030 1.00000
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