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Cs2NpPa3O12

Alexandria ALEX

Alex-ID: agm004494497 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2NpPa3O12
Alex-ID
agm004494497
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
370.39
ų
Cell a
8.0846
Å
Cell b
8.0846
Å
Cell c
8.0846
Å
α angle
59.62
°
β angle
59.62
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NpPa3O12
Cs
2.00 · 11.1%
Np
1.00 · 5.6%
Pa
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5646
eV/atom
Corrected total energy
-166.8114
eV
Raw total energy
-158.3840
eV

Electronic Structure

Indirect band gap
0.9208
eV
Direct band gap
0.9268
eV
DOS at Fermi level
-0.1281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2NpPa3O12

Computed at

2022-06-20 16:51:08.367709

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: agm004494497).

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 agm004494497
data_agm004494497
_cell_length_a     8.08465
_cell_length_b     8.08465
_cell_length_c     8.08465
_cell_angle_alpha  59.61618
_cell_angle_beta   59.61618
_cell_angle_gamma  59.61618
_cell_volume       370.39382
_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 0.61890 0.61890 0.61890 1.00000
  Cs2 Cs 0.38110 0.38110 0.38110 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31748 0.31748 0.93557 1.00000
  O2 O 0.93886 0.93886 0.29720 1.00000
  O3 O 0.29720 0.93886 0.93886 1.00000
  O4 O 0.93557 0.31748 0.31748 1.00000
  O5 O 0.93886 0.29720 0.93886 1.00000
  O6 O 0.31748 0.93557 0.31748 1.00000
  O7 O 0.68252 0.68252 0.06443 1.00000
  O8 O 0.06114 0.06114 0.70280 1.00000
  O9 O 0.70280 0.06114 0.06114 1.00000
  O10 O 0.06443 0.68252 0.68252 1.00000
  O11 O 0.06114 0.70280 0.06114 1.00000
  O12 O 0.68252 0.06443 0.68252 1.00000
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