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CaYNpO6

Alexandria ALEX

Alex-ID: agm005076751 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CaYNpO6
Alex-ID
agm005076751
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
266.89
ų
Cell a
5.7293
Å
Cell b
5.7293
Å
Cell c
9.3886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYNpO6
Ca
2.00 · 11.1%
Y
2.00 · 11.1%
Np
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-3.4218
eV/atom
Corrected total energy
-163.9031
eV
Raw total energy
-155.4756
eV

Electronic Structure

Indirect band gap
1.1523
eV
Direct band gap
1.1523
eV
DOS at Fermi level
-0.0111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CaYNpO6

Computed at

2022-08-09 07:30:50.118143

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: agm005076751).

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 agm005076751
data_agm005076751
_cell_length_a     5.72933
_cell_length_b     5.72933
_cell_length_c     9.38857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.89341
_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
  Ca1 Ca 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.66667 0.33333 0.25000 1.00000
  Np2 Np 0.33333 0.66667 0.75000 1.00000
  O1 O 0.67869 0.63725 0.13282 1.00000
  O2 O 0.95855 0.32131 0.13282 1.00000
  O3 O 0.32131 0.95856 0.63282 1.00000
  O4 O 0.04145 0.67869 0.86718 1.00000
  O5 O 0.36275 0.32131 0.36718 1.00000
  O6 O 0.95855 0.63725 0.36718 1.00000
  O7 O 0.63725 0.95856 0.86718 1.00000
  O8 O 0.67869 0.04144 0.36718 1.00000
  O9 O 0.04145 0.36275 0.63282 1.00000
  O10 O 0.36275 0.04144 0.13282 1.00000
  O11 O 0.63725 0.67869 0.63282 1.00000
  O12 O 0.32131 0.36275 0.86718 1.00000
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