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Nd2ScGaO6

Alexandria ALEX

Alex-ID: agm066190815 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Nd2ScGaO6
Alex-ID
agm066190815
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
126.21
ų
Cell a
5.6011
Å
Cell b
5.6011
Å
Cell c
5.6011
Å
α angle
60.70
°
β angle
60.70
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ScGaO6
Nd
2.00 · 20.0%
Sc
1.00 · 10.0%
Ga
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-3.4454
eV/atom
Corrected total energy
-83.1088
eV
Raw total energy
-78.8951
eV

Electronic Structure

Indirect band gap
4.5763
eV
Direct band gap
4.5763
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

NdScO3 Nd3Sc2(GaO4)3 Nd2O3

Computed at

2024-10-28 14:53:59

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: agm066190815).

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 agm066190815
data_agm066190815
_cell_length_a     5.60108
_cell_length_b     5.60108
_cell_length_c     5.60108
_cell_angle_alpha  60.69859
_cell_angle_beta   60.69859
_cell_angle_gamma  60.69859
_cell_volume       126.21041
_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
  Nd1 Nd 0.44824 0.44824 0.44824 1.00000
  Nd2 Nd 0.94413 0.94413 0.94413 1.00000
  Sc1 Sc 0.18602 0.18602 0.18602 1.00000
  Ga1 Ga 0.68565 0.68565 0.68565 1.00000
  O1 O 0.42898 0.01407 0.84120 1.00000
  O2 O 0.84120 0.42898 0.01407 1.00000
  O3 O 0.01407 0.84120 0.42898 1.00000
  O4 O 0.52578 0.91325 0.35110 1.00000
  O5 O 0.35110 0.52578 0.91325 1.00000
  O6 O 0.91325 0.35110 0.52578 1.00000
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