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NpCd(GaO4)2

Alexandria ALEX

Alex-ID: agm004887033 · Space group: Cmmm (#65)

Basic Information

Formula
NpCd(GaO4)2
Alex-ID
agm004887033
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.67
ų
Cell a
4.8660
Å
Cell b
4.8627
Å
Cell c
6.3262
Å
α angle
90.04
°
β angle
89.96
°
γ angle
91.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd(GaO4)2
Np
1.00 · 8.3%
Cd
1.00 · 8.3%
Ga
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-2.1690
eV/atom
Corrected total energy
-85.6170
eV
Raw total energy
-79.9987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.1601
Total magnetisation
0.9689
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NpCdO4 CdO4 Ga2O3 NpO3

Computed at

2023-01-03 00:54:11.866725

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: agm004887033).

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 agm004887033
data_agm004887033
_cell_length_a     4.86602
_cell_length_b     4.86268
_cell_length_c     6.32623
_cell_angle_alpha  90.03765
_cell_angle_beta   89.96347
_cell_angle_gamma  91.00770
_cell_volume       149.66753
_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 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50031 0.49968 0.74729 1.00000
  Ga2 Ga 0.49969 0.50032 0.25271 1.00000
  O1 O 0.20506 0.79381 0.22012 1.00000
  O2 O 0.68958 0.69057 0.00001 1.00000
  O3 O 0.79483 0.20632 0.21955 1.00000
  O4 O 0.79494 0.20619 0.77988 1.00000
  O5 O 0.31042 0.30943 0.99999 1.00000
  O6 O 0.20517 0.79368 0.78045 1.00000
  O7 O 0.67472 0.67594 0.50001 1.00000
  O8 O 0.32528 0.32406 0.49999 1.00000
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