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NpCd2GaO6

Alexandria ALEX

Alex-ID: agm004948482 · Space group: C2/m (#12)

Basic Information

Formula
NpCd2GaO6
Alex-ID
agm004948482
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.31
ų
Cell a
5.5187
Å
Cell b
5.7862
Å
Cell c
5.7131
Å
α angle
120.42
°
β angle
119.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd2GaO6
Np
1.00 · 10.0%
Cd
2.00 · 20.0%
Ga
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-2.2611
eV/atom
Corrected total energy
-70.1777
eV
Raw total energy
-65.9639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.6704
Total magnetisation
1.9866
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Cd(GaO2)2 NpO2 NpCd3O6

Computed at

2022-07-30 01:05:59.913478

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: agm004948482).

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 agm004948482
data_agm004948482
_cell_length_a     5.51868
_cell_length_b     5.78618
_cell_length_c     5.71309
_cell_angle_alpha  120.42412
_cell_angle_beta   119.92387
_cell_angle_gamma  90.00000
_cell_volume       128.31413
_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 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.22025 0.25012 0.50023 1.00000
  Cd2 Cd 0.77975 0.74988 0.49977 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  O1 O 0.38032 0.75096 0.50191 1.00000
  O2 O 0.19382 0.17158 0.86474 1.00000
  O3 O 0.80618 0.30684 0.13526 1.00000
  O4 O 0.19382 0.69316 0.86474 1.00000
  O5 O 0.80618 0.82842 0.13526 1.00000
  O6 O 0.61968 0.24904 0.49809 1.00000
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