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Rb3NdSi2O7

Alexandria ALEX

Alex-ID: agm019983604 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Rb3NdSi2O7
Alex-ID
agm019983604
Elements
4
Sites
26
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
456.00
ų
Cell a
6.0254
Å
Cell b
6.0254
Å
Cell c
14.5029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NdSi2O7
Rb
6.00 · 23.1%
Nd
2.00 · 7.7%
Si
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-3.0086
eV/atom
Corrected total energy
-184.6815
eV
Raw total energy
-174.8494
eV

Electronic Structure

Indirect band gap
3.6379
eV
Direct band gap
3.6379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_22_spg194

Decomposition

Rb3NdSi2O7

Computed at

2025-01-15 21:01:40

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: agm019983604).

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 agm019983604
data_agm019983604
_cell_length_a     6.02545
_cell_length_b     6.02545
_cell_length_c     14.50286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       455.99807
_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 0.33333 0.66667 0.40540 1.00000
  Rb2 Rb 0.00000 0.00000 0.25000 1.00000
  Rb3 Rb 0.66667 0.33333 0.59460 1.00000
  Rb4 Rb 0.33333 0.66667 0.09460 1.00000
  Rb5 Rb 0.66667 0.33333 0.90540 1.00000
  Rb6 Rb 0.00000 0.00000 0.75000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.63420 1.00000
  Si2 Si 0.66667 0.33333 0.36580 1.00000
  Si3 Si 0.66667 0.33333 0.13420 1.00000
  Si4 Si 0.33333 0.66667 0.86580 1.00000
  O1 O 0.36782 0.18391 0.40215 1.00000
  O2 O 0.81609 0.18391 0.09785 1.00000
  O3 O 0.18391 0.36782 0.59785 1.00000
  O4 O 0.18391 0.81609 0.90215 1.00000
  O5 O 0.63218 0.81609 0.90215 1.00000
  O6 O 0.63218 0.81609 0.59785 1.00000
  O7 O 0.36782 0.18391 0.09785 1.00000
  O8 O 0.18391 0.81609 0.59785 1.00000
  O9 O 0.81609 0.18391 0.40215 1.00000
  O10 O 0.18391 0.36782 0.90215 1.00000
  O11 O 0.81609 0.63218 0.09785 1.00000
  O12 O 0.81609 0.63218 0.40215 1.00000
  O13 O 0.66667 0.33333 0.25000 1.00000
  O14 O 0.33333 0.66667 0.75000 1.00000
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