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RbNd2AuO4

Alexandria ALEX

Alex-ID: agm004775445 · Space group: Cmcm (#63)

Basic Information

Formula
RbNd2AuO4
Alex-ID
agm004775445
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.42
ų
Cell a
3.7921
Å
Cell b
6.8677
Å
Cell c
12.0421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNd2AuO4
Rb
2.00 · 12.5%
Nd
4.00 · 25.0%
Au
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
-2.5506
eV/atom
Corrected total energy
-108.0554
eV
Raw total energy
-102.4370
eV

Electronic Structure

Indirect band gap
2.6843
eV
Direct band gap
2.9348
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_388_spg63

Decomposition

RbAuO Nd2O3

Computed at

2022-07-19 01:43:16.788142

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: agm004775445).

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 agm004775445
data_agm004775445
_cell_length_a     3.79206
_cell_length_b     6.86775
_cell_length_c     12.04206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.02622
_cell_volume       301.42183
_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 0.06496 0.12992 0.75000 1.00000
  Rb2 Rb 0.93504 0.87008 0.25000 1.00000
  Nd1 Nd 0.37189 0.74378 0.56615 1.00000
  Nd2 Nd 0.62811 0.25622 0.06615 1.00000
  Nd3 Nd 0.62811 0.25622 0.43385 1.00000
  Nd4 Nd 0.37189 0.74378 0.93385 1.00000
  Au1 Au 0.76091 0.52182 0.75000 1.00000
  Au2 Au 0.23909 0.47818 0.25000 1.00000
  O1 O 0.23717 0.47433 0.08126 1.00000
  O2 O 0.76283 0.52567 0.58126 1.00000
  O3 O 0.76283 0.52567 0.91874 1.00000
  O4 O 0.23717 0.47433 0.41874 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.42121 0.84241 0.75000 1.00000
  O8 O 0.57879 0.15759 0.25000 1.00000
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