Navigation

HEAS Data Platform · Materials Science Database

Th5(NpTi)2

Alexandria ALEX

Alex-ID: agm009934352 · Space group: C2/m (#12)

Basic Information

Formula
Th5(NpTi)2
Alex-ID
agm009934352
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.96
ų
Cell a
6.0871
Å
Cell b
5.3191
Å
Cell c
8.6287
Å
α angle
72.06
°
β angle
82.29
°
γ angle
64.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(NpTi)2
Th
5.00 · 55.6%
Np
2.00 · 22.2%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3120
eV/atom
Formation energy
0.3120
eV/atom
Corrected total energy
-75.9748
eV
Raw total energy
-75.9748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
19.4388
Total magnetisation
7.8142
μB

Additional Information

Prototype ID

A2B2C5_330_spg12

Decomposition

Th Np Ti

Computed at

2024-04-20 09:42:42.375639

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: agm009934352).

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 agm009934352
data_agm009934352
_cell_length_a     6.08708
_cell_length_b     5.31908
_cell_length_c     8.62866
_cell_angle_alpha  72.06050
_cell_angle_beta   82.28885
_cell_angle_gamma  64.03179
_cell_volume       238.95774
_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
  Th1 Th 0.41249 0.94701 0.69340 1.00000
  Th2 Th 0.58751 0.05299 0.30660 1.00000
  Th3 Th 0.80454 0.31292 0.56933 1.00000
  Th4 Th 0.19546 0.68708 0.43067 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.99644 0.39939 0.20531 1.00000
  Np2 Np 0.00356 0.60061 0.79469 1.00000
  Ti1 Ti 0.58521 0.67066 0.07302 1.00000
  Ti2 Ti 0.41479 0.32934 0.92698 1.00000
Get direct link