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HEAS Data Platform · Materials Science Database

Rb3NdSi2O7

Alexandria ALEX

Alex-ID: agm020079604 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Rb3NdSi2O7
Alex-ID
agm020079604
Elements
4
Sites
78
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
1,361.35
ų
Cell a
10.2893
Å
Cell b
10.2893
Å
Cell c
14.8481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NdSi2O7
Rb
18.00 · 23.1%
Nd
6.00 · 7.7%
Si
12.00 · 15.4%
O
42.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0185
eV/atom
Corrected total energy
-554.8120
eV
Raw total energy
-525.3157
eV

Electronic Structure

Indirect band gap
3.7169
eV
Direct band gap
3.7169
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D7_8_spg173

Decomposition

Rb3NdSi2O7

Computed at

2024-10-25 20:38:12.105986

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: agm020079604).

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 agm020079604
data_agm020079604
_cell_length_a     10.28928
_cell_length_b     10.28928
_cell_length_c     14.84809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1361.35446
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.33148 0.00000 0.09438 1.00000
  Rb3 Rb 0.33148 0.33148 0.59438 1.00000
  Rb4 Rb 0.00000 0.66852 0.59438 1.00000
  Rb5 Rb 0.00000 0.33148 0.09438 1.00000
  Rb6 Rb 0.66852 0.66852 0.09438 1.00000
  Rb7 Rb 0.33148 0.00000 0.40562 1.00000
  Rb8 Rb 0.00000 0.00000 0.00000 1.00000
  Rb9 Rb 0.33333 0.66667 0.75000 1.00000
  Rb10 Rb 0.66667 0.33333 0.25000 1.00000
  Rb11 Rb 0.66667 0.33333 0.75000 1.00000
  Rb12 Rb 0.33333 0.66667 0.25000 1.00000
  Rb13 Rb 0.66852 0.66852 0.40562 1.00000
  Rb14 Rb 0.66852 0.00000 0.90562 1.00000
  Rb15 Rb 0.00000 0.66852 0.90562 1.00000
  Rb16 Rb 0.00000 0.33148 0.40562 1.00000
  Rb17 Rb 0.66852 0.00000 0.59438 1.00000
  Rb18 Rb 0.33148 0.33148 0.90562 1.00000
  Nd1 Nd 0.00000 0.00000 0.75000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Nd3 Nd 0.66667 0.33333 0.50000 1.00000
  Nd4 Nd 0.66667 0.33333 0.00000 1.00000
  Nd5 Nd 0.33333 0.66667 0.50000 1.00000
  Nd6 Nd 0.00000 0.00000 0.25000 1.00000
  Si1 Si 0.65801 0.65801 0.85595 1.00000
  Si2 Si 0.34199 0.00000 0.85595 1.00000
  Si3 Si 0.00000 0.34199 0.85595 1.00000
  Si4 Si 0.00000 0.65801 0.35595 1.00000
  Si5 Si 0.34199 0.00000 0.64405 1.00000
  Si6 Si 0.34199 0.34199 0.35595 1.00000
  Si7 Si 0.65801 0.00000 0.35595 1.00000
  Si8 Si 0.34199 0.34199 0.14405 1.00000
  Si9 Si 0.00000 0.65801 0.14405 1.00000
  Si10 Si 0.00000 0.34199 0.64405 1.00000
  Si11 Si 0.65801 0.65801 0.64405 1.00000
  Si12 Si 0.65801 0.00000 0.14405 1.00000
  O1 O 0.40290 0.00000 0.75000 1.00000
  O2 O 0.40290 0.40290 0.25000 1.00000
  O3 O 0.00000 0.59710 0.25000 1.00000
  O4 O 0.00000 0.40290 0.75000 1.00000
  O5 O 0.59710 0.59710 0.75000 1.00000
  O6 O 0.59710 0.00000 0.25000 1.00000
  O7 O 0.81767 0.81767 0.85185 1.00000
  O8 O 0.18233 0.00000 0.85185 1.00000
  O9 O 0.00000 0.18233 0.85185 1.00000
  O10 O 0.00000 0.81767 0.35185 1.00000
  O11 O 0.18233 0.00000 0.64815 1.00000
  O12 O 0.18233 0.18233 0.35185 1.00000
  O13 O 0.81767 0.00000 0.35185 1.00000
  O14 O 0.18233 0.18233 0.14815 1.00000
  O15 O 0.00000 0.81767 0.14815 1.00000
  O16 O 0.00000 0.18233 0.64815 1.00000
  O17 O 0.81767 0.81767 0.64815 1.00000
  O18 O 0.81767 0.00000 0.14815 1.00000
  O19 O 0.32438 0.84947 0.90608 1.00000
  O20 O 0.15053 0.47491 0.90608 1.00000
  O21 O 0.52509 0.67562 0.90608 1.00000
  O22 O 0.47491 0.32438 0.40608 1.00000
  O23 O 0.67562 0.52509 0.59392 1.00000
  O24 O 0.67562 0.15053 0.40608 1.00000
  O25 O 0.84947 0.52509 0.40608 1.00000
  O26 O 0.15053 0.67562 0.09392 1.00000
  O27 O 0.52509 0.84947 0.09392 1.00000
  O28 O 0.47491 0.15053 0.59392 1.00000
  O29 O 0.84947 0.32438 0.59392 1.00000
  O30 O 0.32438 0.47491 0.09392 1.00000
  O31 O 0.67562 0.15053 0.09392 1.00000
  O32 O 0.84947 0.52509 0.09392 1.00000
  O33 O 0.47491 0.32438 0.09392 1.00000
  O34 O 0.52509 0.67562 0.59392 1.00000
  O35 O 0.32438 0.47491 0.40608 1.00000
  O36 O 0.32438 0.84947 0.59392 1.00000
  O37 O 0.67562 0.52509 0.90608 1.00000
  O38 O 0.15053 0.67562 0.40608 1.00000
  O39 O 0.52509 0.84947 0.40608 1.00000
  O40 O 0.47491 0.15053 0.90608 1.00000
  O41 O 0.84947 0.32438 0.90608 1.00000
  O42 O 0.15053 0.47491 0.59392 1.00000
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