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RbNd2AsO5

Alexandria ALEX

Alex-ID: agm005175696 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbNd2AsO5
Alex-ID
agm005175696
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
289.33
ų
Cell a
6.9019
Å
Cell b
6.9019
Å
Cell c
7.7915
Å
α angle
116.29
°
β angle
116.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNd2AsO5
Rb
2.00 · 11.1%
Nd
4.00 · 22.2%
As
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3059
eV/atom
Formation energy
-2.6448
eV/atom
Corrected total energy
-127.5130
eV
Raw total energy
-120.4901
eV

Electronic Structure

Indirect band gap
1.2594
eV
Direct band gap
1.5071
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Rb3Nd(AsO3)2 Nd2As4O9 Nd2O3

Computed at

2023-01-17 06:22:42.031037

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: agm005175696).

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 agm005175696
data_agm005175696
_cell_length_a     6.90190
_cell_length_b     6.90190
_cell_length_c     7.79153
_cell_angle_alpha  116.28974
_cell_angle_beta   116.28974
_cell_angle_gamma  90.00000
_cell_volume       289.32832
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.17888 0.32112 0.00000 1.00000
  Nd2 Nd 0.67888 0.17888 0.00000 1.00000
  Nd3 Nd 0.32112 0.82112 1.00000 1.00000
  Nd4 Nd 0.82112 0.67888 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98725 0.48725 0.24743 1.00000
  O2 O 0.73982 0.23982 0.75257 1.00000
  O3 O 0.01275 0.51275 0.75257 1.00000
  O4 O 0.23982 0.01275 0.75257 1.00000
  O5 O 0.51275 0.73982 0.75257 1.00000
  O6 O 0.76018 0.98725 0.24743 1.00000
  O7 O 0.48725 0.26018 0.24743 1.00000
  O8 O 0.26018 0.76018 0.24743 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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