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RbYb2N

Alexandria ALEX

Alex-ID: agm002291978 · Space group: Cmcm (#63)

Basic Information

Formula
RbYb2N
Alex-ID
agm002291978
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.75
ų
Cell a
3.6201
Å
Cell b
4.8983
Å
Cell c
16.5509
Å
α angle
90.00
°
β angle
96.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYb2N
Yb
4.00 · 50.0%
Rb
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-0.6614
eV/atom
Corrected total energy
-29.2353
eV
Raw total energy
-29.2353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0736
eV
DOS at Fermi level
4.2876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_393_spg11

Decomposition

Yb2N Rb

Computed at

2018-09-27 11:03:58

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: agm002291978).

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 agm002291978
data_agm002291978
_cell_length_a     3.62015
_cell_length_b     4.89832
_cell_length_c     16.55094
_cell_angle_alpha  90.00000
_cell_angle_beta   96.24734
_cell_angle_gamma  90.00000
_cell_volume       291.74931
_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
  Yb1 Yb 0.76901 0.25000 0.53826 1.00000
  Yb2 Yb 0.23099 0.75000 0.46174 1.00000
  Yb3 Yb 0.67332 0.25000 0.34596 1.00000
  Yb4 Yb 0.32668 0.75000 0.65404 1.00000
  Rb1 Rb 0.93470 0.25000 0.86942 1.00000
  Rb2 Rb 0.06530 0.75000 0.13058 1.00000
  N1 N 0.21898 0.25000 0.43788 1.00000
  N2 N 0.78102 0.75000 0.56212 1.00000
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