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Cs3Ca2NpO6

Alexandria ALEX

Alex-ID: agm004626164 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ca2NpO6
Alex-ID
agm004626164
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.35
ų
Cell a
6.2146
Å
Cell b
6.2146
Å
Cell c
7.1557
Å
α angle
98.26
°
β angle
98.26
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ca2NpO6
Cs
3.00 · 25.0%
Ca
2.00 · 16.7%
Np
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-2.6975
eV/atom
Corrected total energy
-81.6339
eV
Raw total energy
-77.4201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.1705
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cs4NpO5 CaO Cs NpO2

Computed at

2022-06-28 09:28:20.785883

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: agm004626164).

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 agm004626164
data_agm004626164
_cell_length_a     6.21463
_cell_length_b     6.21463
_cell_length_c     7.15567
_cell_angle_alpha  98.26027
_cell_angle_beta   98.26027
_cell_angle_gamma  119.95946
_cell_volume       229.35091
_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
  Cs1 Cs 0.16965 0.83035 0.50000 1.00000
  Cs2 Cs 0.83035 0.16965 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.33365 0.66635 0.00000 1.00000
  Ca2 Ca 0.66635 0.33365 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.94443 0.64500 0.83459 1.00000
  O2 O 0.75566 0.75566 0.16957 1.00000
  O3 O 0.05557 0.35500 0.16541 1.00000
  O4 O 0.64500 0.94443 0.83459 1.00000
  O5 O 0.24434 0.24434 0.83043 1.00000
  O6 O 0.35500 0.05557 0.16541 1.00000
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