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CaAc2NpO8

Alexandria ALEX

Alex-ID: agm004906571 · Space group: P2/m (#10)

Basic Information

Formula
CaAc2NpO8
Alex-ID
agm004906571
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
185.87
ų
Cell a
4.2529
Å
Cell b
5.5459
Å
Cell c
7.9162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2NpO8
Ca
1.00 · 8.3%
Ac
2.00 · 16.7%
Np
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-3.3153
eV/atom
Corrected total energy
-102.6084
eV
Raw total energy
-96.9901
eV

Electronic Structure

Indirect band gap
0.1077
eV
Direct band gap
0.3290
eV
DOS at Fermi level
0.5866
Total magnetisation
1.0615
μB

Additional Information

Prototype ID

ABC2D8_357_spg10

Decomposition

CaAcNpO6 AcO2

Computed at

2023-01-01 22:25:23.234628

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: agm004906571).

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 agm004906571
data_agm004906571
_cell_length_a     4.25286
_cell_length_b     5.54592
_cell_length_c     7.91616
_cell_angle_alpha  89.99725
_cell_angle_beta   90.00072
_cell_angle_gamma  95.45450
_cell_volume       185.86539
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.49998 0.50002 0.75370 1.00000
  Ac2 Ac 0.50002 0.49998 0.24630 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04119 0.77109 0.20304 1.00000
  O2 O 0.57178 0.78642 0.99999 1.00000
  O3 O 0.95883 0.22883 0.20309 1.00000
  O4 O 0.95881 0.22891 0.79696 1.00000
  O5 O 0.42822 0.21358 0.00001 1.00000
  O6 O 0.04117 0.77117 0.79691 1.00000
  O7 O 0.50483 0.77385 0.49998 1.00000
  O8 O 0.49517 0.22615 0.50002 1.00000
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