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NpCd2O5

Alexandria ALEX

Alex-ID: agm005877482 · Space group: Immm (#71)

Basic Information

Formula
NpCd2O5
Alex-ID
agm005877482
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
135.08
ų
Cell a
4.1563
Å
Cell b
6.1709
Å
Cell c
6.1703
Å
α angle
97.22
°
β angle
70.31
°
γ angle
70.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd2O5
Np
1.00 · 12.5%
Cd
2.00 · 25.0%
O
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-2.3068
eV/atom
Corrected total energy
-58.0337
eV
Raw total energy
-54.5222
eV

Electronic Structure

Indirect band gap
0.4973
eV
Direct band gap
0.5523
eV
DOS at Fermi level
0.2804
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C5_1054_spg12

Decomposition

NpCd3O6 NpCdO4

Computed at

2023-09-02 22:58:06

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: agm005877482).

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 agm005877482
data_agm005877482
_cell_length_a     4.15625
_cell_length_b     6.17089
_cell_length_c     6.17026
_cell_angle_alpha  97.21900
_cell_angle_beta   70.30611
_cell_angle_gamma  70.30997
_cell_volume       135.08068
_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
  Np1 Np 0.06249 0.97213 0.97213 1.00000
  Cd1 Cd 0.56231 0.65432 0.29027 1.00000
  Cd2 Cd 0.56269 0.28993 0.65397 1.00000
  O1 O 0.77413 0.26043 0.26014 1.00000
  O2 O 0.06277 0.19943 0.74429 1.00000
  O3 O 0.06221 0.74483 0.19996 1.00000
  O4 O 0.35089 0.68382 0.68411 1.00000
  O5 O 0.56250 0.97212 0.97212 1.00000
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