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Ac2NpMoO8

Alexandria ALEX

Alex-ID: agm004904497 · Space group: P-1 (#2)

Basic Information

Formula
Ac2NpMoO8
Alex-ID
agm004904497
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.15
ų
Cell a
4.3411
Å
Cell b
5.5980
Å
Cell c
8.0746
Å
α angle
97.87
°
β angle
87.32
°
γ angle
98.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NpMoO8
Ac
2.00 · 16.7%
Np
1.00 · 8.3%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-3.1718
eV/atom
Corrected total energy
-109.7161
eV
Raw total energy
-100.5668
eV

Electronic Structure

Indirect band gap
0.4825
eV
Direct band gap
0.5659
eV
DOS at Fermi level
0.2639
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_453_spg2

Decomposition

Ac2NpO6 AcNpMoO6 Ac3NpO7 Ac2(MoO4)3

Computed at

2023-01-05 20:46:36.160774

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: agm004904497).

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 agm004904497
data_agm004904497
_cell_length_a     4.34107
_cell_length_b     5.59802
_cell_length_c     8.07461
_cell_angle_alpha  97.87241
_cell_angle_beta   87.32102
_cell_angle_gamma  98.53589
_cell_volume       192.15217
_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
  Ac1 Ac 0.52147 0.46715 0.74985 1.00000
  Ac2 Ac 0.47853 0.53285 0.25015 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.04514 0.81365 0.26080 1.00000
  O2 O 0.59097 0.78234 0.01623 1.00000
  O3 O 0.92465 0.26732 0.17793 1.00000
  O4 O 0.95486 0.18635 0.73920 1.00000
  O5 O 0.40903 0.21766 0.98377 1.00000
  O6 O 0.07535 0.73268 0.82207 1.00000
  O7 O 0.64428 0.76464 0.53137 1.00000
  O8 O 0.35572 0.23536 0.46863 1.00000
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