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AcNpSc2O8

Alexandria ALEX

Alex-ID: agm004902995 · Space group: C2/m (#12)

Basic Information

Formula
AcNpSc2O8
Alex-ID
agm004902995
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.54
ų
Cell a
5.0555
Å
Cell b
5.0669
Å
Cell c
7.3912
Å
α angle
84.64
°
β angle
84.67
°
γ angle
83.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNpSc2O8
Ac
1.00 · 8.3%
Np
1.00 · 8.3%
Sc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-3.5522
eV/atom
Corrected total energy
-112.0039
eV
Raw total energy
-106.3856
eV

Electronic Structure

Indirect band gap
1.0839
eV
Direct band gap
1.1087
eV
DOS at Fermi level
-0.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_411_spg2

Decomposition

AcNpO5 Sc2O3

Computed at

2023-01-07 18:21:04.986691

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: agm004902995).

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 agm004902995
data_agm004902995
_cell_length_a     5.05554
_cell_length_b     5.06686
_cell_length_c     7.39120
_cell_angle_alpha  84.63771
_cell_angle_beta   84.67142
_cell_angle_gamma  83.20189
_cell_volume       186.53518
_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 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.46251 0.46242 0.71401 1.00000
  Sc2 Sc 0.53749 0.53758 0.28599 1.00000
  O1 O 0.20956 0.79948 0.21483 1.00000
  O2 O 0.74508 0.74860 0.04469 1.00000
  O3 O 0.80218 0.21203 0.21418 1.00000
  O4 O 0.79044 0.20052 0.78517 1.00000
  O5 O 0.25492 0.25140 0.95531 1.00000
  O6 O 0.19782 0.78797 0.78582 1.00000
  O7 O 0.66838 0.67177 0.50152 1.00000
  O8 O 0.33162 0.32823 0.49848 1.00000
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