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Nd2MgScO6

Alexandria ALEX

Alex-ID: agm004968532 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Nd2MgScO6
Alex-ID
agm004968532
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
258.90
ų
Cell a
5.5588
Å
Cell b
5.8339
Å
Cell c
7.9839
Å
α angle
90.00
°
β angle
90.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MgScO6
Nd
4.00 · 20.0%
Mg
2.00 · 10.0%
Sc
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-3.4493
eV/atom
Corrected total energy
-163.4257
eV
Raw total energy
-154.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
17.3234
Total magnetisation
2.0767
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

NdScO3 NdO2 MgO

Computed at

2022-07-30 16:09:38.774630

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: agm004968532).

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 agm004968532
data_agm004968532
_cell_length_a     5.55878
_cell_length_b     5.83393
_cell_length_c     7.98394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.59909
_cell_angle_gamma  90.00000
_cell_volume       258.90130
_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 0.01908 0.93747 0.24867 1.00000
  Nd2 Nd 0.51908 0.56253 0.74867 1.00000
  Nd3 Nd 0.98092 0.06253 0.75133 1.00000
  Nd4 Nd 0.48092 0.43747 0.25133 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  O1 O 0.30284 0.70071 0.05830 1.00000
  O2 O 0.80284 0.79929 0.55830 1.00000
  O3 O 0.69716 0.29929 0.94170 1.00000
  O4 O 0.19716 0.20071 0.44170 1.00000
  O5 O 0.30340 0.69876 0.44368 1.00000
  O6 O 0.80340 0.80124 0.94368 1.00000
  O7 O 0.69660 0.30124 0.55632 1.00000
  O8 O 0.19660 0.19876 0.05632 1.00000
  O9 O 0.89029 0.54057 0.24897 1.00000
  O10 O 0.39029 0.95943 0.74897 1.00000
  O11 O 0.10971 0.45943 0.75103 1.00000
  O12 O 0.60971 0.04057 0.25103 1.00000
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