Navigation

HEAS Data Platform · Materials Science Database

AcNpTi2O8

Alexandria ALEX

Alex-ID: agm004886546 · Space group: C2/m (#12)

Basic Information

Formula
AcNpTi2O8
Alex-ID
agm004886546
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.21
ų
Cell a
5.0574
Å
Cell b
5.0651
Å
Cell c
7.5117
Å
α angle
81.77
°
β angle
81.78
°
γ angle
78.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNpTi2O8
Ac
1.00 · 8.3%
Np
1.00 · 8.3%
Ti
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-3.5088
eV/atom
Corrected total energy
-114.6104
eV
Raw total energy
-108.9921
eV

Electronic Structure

Indirect band gap
0.0603
eV
Direct band gap
0.0889
eV
DOS at Fermi level
5.4347
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_339_spg12

Decomposition

Ac2Ti2O7 Np2O5 TiO2

Computed at

2023-01-06 22:35:57.234461

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: agm004886546).

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 agm004886546
data_agm004886546
_cell_length_a     5.05742
_cell_length_b     5.06512
_cell_length_c     7.51171
_cell_angle_alpha  81.76898
_cell_angle_beta   81.77782
_cell_angle_gamma  78.33508
_cell_volume       185.21220
_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
  Ti1 Ti 0.43737 0.43704 0.71315 1.00000
  Ti2 Ti 0.56263 0.56296 0.28685 1.00000
  O1 O 0.22986 0.77329 0.23077 1.00000
  O2 O 0.74503 0.74780 0.07357 1.00000
  O3 O 0.77581 0.23186 0.23024 1.00000
  O4 O 0.77014 0.22671 0.76923 1.00000
  O5 O 0.25497 0.25220 0.92643 1.00000
  O6 O 0.22419 0.76814 0.76976 1.00000
  O7 O 0.66467 0.66763 0.48470 1.00000
  O8 O 0.33533 0.33237 0.51530 1.00000
Get direct link