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SrCeNpSbO6

Alexandria ALEX

Alex-ID: agm011124292 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
SrCeNpSbO6
Alex-ID
agm011124292
Elements
5
Sites
20
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
318.62
ų
Cell a
6.0468
Å
Cell b
6.0468
Å
Cell c
8.7142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeNpSbO6
Sr
2.00 · 10.0%
Ce
2.00 · 10.0%
Np
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4305
eV/atom
Formation energy
-2.8368
eV/atom
Corrected total energy
-165.6073
eV
Raw total energy
-157.1798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
31.9150
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Ce2NpO6 CeO2 Sr5(Sb11O19)2 Sr5Np5O18 Sb

Computed at

2024-07-12 19:09:08.266272

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: agm011124292).

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 agm011124292
data_agm011124292
_cell_length_a     6.04683
_cell_length_b     6.04683
_cell_length_c     8.71417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.39360
_cell_volume       318.61905
_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
  Sr1 Sr 0.00000 0.00000 0.75000 1.00000
  Sr2 Sr 0.00000 0.00000 0.25000 1.00000
  Ce1 Ce 0.50000 0.50000 0.75000 1.00000
  Ce2 Ce 0.50000 0.50000 0.25000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.00000 0.74682 1.00000
  O2 O 0.00000 0.50000 0.75318 1.00000
  O3 O 0.50000 0.00000 0.25318 1.00000
  O4 O 0.00000 0.50000 0.24682 1.00000
  O5 O 0.34358 0.33753 0.50000 1.00000
  O6 O 0.65642 0.66247 0.50000 1.00000
  O7 O 0.17996 0.83553 0.50000 1.00000
  O8 O 0.82004 0.16447 0.50000 1.00000
  O9 O 0.83553 0.17996 0.00000 1.00000
  O10 O 0.16447 0.82004 0.00000 1.00000
  O11 O 0.66247 0.65642 0.00000 1.00000
  O12 O 0.33753 0.34358 0.00000 1.00000
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