Navigation

HEAS Data Platform · Materials Science Database

Ac2Np2Ti3

Alexandria ALEX

Alex-ID: agm008741663 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Np2Ti3
Alex-ID
agm008741663
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.96
ų
Cell a
3.8840
Å
Cell b
6.6193
Å
Cell c
8.5600
Å
α angle
118.68
°
β angle
90.00
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Np2Ti3
Ac
2.00 · 28.6%
Np
2.00 · 28.6%
Ti
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4214
eV/atom
Formation energy
0.4214
eV/atom
Corrected total energy
-54.8331
eV
Raw total energy
-54.8331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.3273
Total magnetisation
1.1845
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

Ac Np Ti

Computed at

2024-03-08 12:27:54.379607

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: agm008741663).

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 agm008741663
data_agm008741663
_cell_length_a     3.88395
_cell_length_b     6.61931
_cell_length_c     8.55999
_cell_angle_alpha  118.67705
_cell_angle_beta   89.99969
_cell_angle_gamma  107.05937
_cell_volume       181.96233
_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 0.39151 0.78232 0.23761 1.00000
  Ac2 Ac 0.60849 0.21768 0.76239 1.00000
  Np1 Np 0.81324 0.62644 0.53854 1.00000
  Np2 Np 0.18676 0.37356 0.46146 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.65607 0.31177 0.18398 1.00000
  Ti3 Ti 0.34393 0.68823 0.81602 1.00000
Get direct link