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KNd3MgSc3O12

Alexandria ALEX

Alex-ID: agm010448706 · Space group: P1 (#1)

Basic Information

Formula
KNd3MgSc3O12
Alex-ID
agm010448706
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.98
ų
Cell a
5.8092
Å
Cell b
5.8760
Å
Cell c
8.0584
Å
α angle
91.19
°
β angle
90.61
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd3MgSc3O12
K
1.00 · 5.0%
Nd
3.00 · 15.0%
Mg
1.00 · 5.0%
Sc
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-3.3164
eV/atom
Corrected total energy
-161.8349
eV
Raw total energy
-153.4074
eV

Electronic Structure

Indirect band gap
0.1751
eV
Direct band gap
0.2209
eV
DOS at Fermi level
4.3056
Total magnetisation
1.0991
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

NdScO3 K2O3 KO4 MgO

Computed at

2024-07-11 17:19:02.396465

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: agm010448706).

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 agm010448706
data_agm010448706
_cell_length_a     5.80922
_cell_length_b     5.87601
_cell_length_c     8.05838
_cell_angle_alpha  91.19301
_cell_angle_beta   90.61437
_cell_angle_gamma  90.60247
_cell_volume       274.98216
_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
  K1 K 0.69249 0.53246 0.38088 1.00000
  Nd1 Nd 0.18487 0.97911 0.42517 1.00000
  Nd2 Nd 0.71021 0.59802 0.87338 1.00000
  Nd3 Nd 0.18584 0.09577 0.88697 1.00000
  Mg1 Mg 0.15055 0.57381 0.12792 1.00000
  Sc1 Sc 0.69508 0.06038 0.63499 1.00000
  Sc2 Sc 0.19933 0.52896 0.64274 1.00000
  Sc3 Sc 0.72296 0.06092 0.13751 1.00000
  O1 O 0.79693 0.05574 0.38721 1.00000
  O2 O 0.16603 0.57183 0.38623 1.00000
  O3 O 0.58741 0.99916 0.87855 1.00000
  O4 O 0.31884 0.49105 0.91176 1.00000
  O5 O 0.94744 0.82816 0.06288 1.00000
  O6 O 0.91072 0.33222 0.70290 1.00000
  O7 O 0.38187 0.22856 0.60833 1.00000
  O8 O 0.40903 0.86006 0.18637 1.00000
  O9 O 0.35773 0.11127 0.17106 1.00000
  O10 O 0.47632 0.75969 0.62046 1.00000
  O11 O 0.99008 0.83470 0.68477 1.00000
  O12 O 0.89017 0.34294 0.07145 1.00000
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