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Rb4Er3Ru4

Alexandria ALEX

Alex-ID: agm009028332 · Space group: Immm (#71)

Basic Information

Formula
Rb4Er3Ru4
Alex-ID
agm009028332
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.77
ų
Cell a
11.4007
Å
Cell b
11.4007
Å
Cell c
11.4007
Å
α angle
163.92
°
β angle
131.93
°
γ angle
51.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Er3Ru4
Rb
4.00 · 36.4%
Er
3.00 · 27.3%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.9714
eV/atom
Formation energy
0.7270
eV/atom
Corrected total energy
-46.6653
eV
Raw total energy
-46.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.2129
Total magnetisation
0.9122
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Er4Ru3 Rb ErRu2

Computed at

2024-06-01 10:04:58.820510

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: agm009028332).

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 agm009028332
data_agm009028332
_cell_length_a     11.40074
_cell_length_b     11.40074
_cell_length_c     11.40074
_cell_angle_alpha  163.91778
_cell_angle_beta   131.93208
_cell_angle_gamma  51.01519
_cell_volume       304.77409
_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 0.99215 0.66908 0.32306 1.00000
  Rb2 Rb 0.65398 0.33092 0.32306 1.00000
  Rb3 Rb 0.00785 0.33092 0.67694 1.00000
  Rb4 Rb 0.34602 0.66908 0.67694 1.00000
  Er1 Er 0.42139 0.92139 0.50000 1.00000
  Er2 Er 0.57861 0.07861 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.68452 0.68452 0.00000 1.00000
  Ru2 Ru 0.31548 0.31548 0.00000 1.00000
  Ru3 Ru 0.25387 0.50000 0.75387 1.00000
  Ru4 Ru 0.74613 0.50000 0.24613 1.00000
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