Navigation

HEAS Data Platform · Materials Science Database

Nd2Sc6O

Alexandria ALEX

Alex-ID: agm097263196 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd2Sc6O
Alex-ID
agm097263196
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
211.29
ų
Cell a
4.6103
Å
Cell b
4.6103
Å
Cell c
9.9412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sc6O
Nd
2.00 · 22.2%
Sc
6.00 · 66.7%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-0.6393
eV/atom
Corrected total energy
-58.2463
eV
Raw total energy
-57.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
12.2716
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Sc2O3 Nd Sc

Computed at

2025-04-07 05:05:20

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: agm097263196).

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 agm097263196
data_agm097263196
_cell_length_a     4.61026
_cell_length_b     4.61026
_cell_length_c     9.94121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.29494
_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 0.00000 0.00000 0.76888 1.00000
  Nd2 Nd 0.00000 0.00000 0.23112 1.00000
  Sc1 Sc 0.50000 0.50000 0.72874 1.00000
  Sc2 Sc 0.50000 0.50000 0.27126 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.00000 0.50000 0.50000 1.00000
  Sc6 Sc 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
Get direct link