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NpTi3Pt2

Alexandria ALEX

Alex-ID: agm072005207 · Space group: P6/mmm (#191)

Basic Information

Formula
NpTi3Pt2
Alex-ID
agm072005207
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
114.30
ų
Cell a
5.4139
Å
Cell b
5.4139
Å
Cell c
4.5027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTi3Pt2
Np
1.00 · 16.7%
Ti
3.00 · 50.0%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3814
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-50.5287
eV
Raw total energy
-50.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5614
Total magnetisation
5.7236
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

TiPt Ti3Pt Np

Computed at

2024-09-13 13:48:08.637504

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: agm072005207).

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 agm072005207
data_agm072005207
_cell_length_a     5.41395
_cell_length_b     5.41395
_cell_length_c     4.50268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.29568
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
  Pt2 Pt 0.33333 0.66667 0.00000 1.00000
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