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Np2TiGa3

Alexandria ALEX

Alex-ID: agm040639338 · Space group: R-3m (#166)

Basic Information

Formula
Np2TiGa3
Alex-ID
agm040639338
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.58
ų
Cell a
5.3492
Å
Cell b
5.3492
Å
Cell c
5.3492
Å
α angle
63.49
°
β angle
63.49
°
γ angle
63.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2TiGa3
Np
2.00 · 33.3%
Ti
1.00 · 16.7%
Ga
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-43.8986
eV
Raw total energy
-43.8986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5823
Total magnetisation
8.1992
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

TiGa2 Np2Ga

Computed at

2025-04-14 14:06:12

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: agm040639338).

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 agm040639338
data_agm040639338
_cell_length_a     5.34922
_cell_length_b     5.34922
_cell_length_c     5.34922
_cell_angle_alpha  63.48681
_cell_angle_beta   63.48681
_cell_angle_gamma  63.48681
_cell_volume       116.57820
_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
  Np1 Np 0.38547 0.38547 0.38547 1.00000
  Np2 Np 0.61453 0.61453 0.61453 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
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