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Np2Ti2Al3

Alexandria ALEX

Alex-ID: agm010064155 · Space group: I2_12_12_1 (#24)

Basic Information

Formula
Np2Ti2Al3
Alex-ID
agm010064155
Elements
3
Sites
14
Space group
I2_12_12_1 (#24)
Crystal system
orthorhombic
Volume
249.29
ų
Cell a
6.8739
Å
Cell b
6.8739
Å
Cell c
6.8739
Å
α angle
107.55
°
β angle
113.07
°
γ angle
107.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ti2Al3
Np
4.00 · 28.6%
Ti
4.00 · 28.6%
Al
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3393
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-105.2878
eV
Raw total energy
-105.2878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

TiAl2 TiAl Np

Computed at

2024-03-22 05:14:00.497842

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: agm010064155).

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 agm010064155
data_agm010064155
_cell_length_a     6.87395
_cell_length_b     6.87395
_cell_length_c     6.87395
_cell_angle_alpha  107.55012
_cell_angle_beta   113.06803
_cell_angle_gamma  107.85663
_cell_volume       249.28709
_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 0.19985 0.72829 0.25361 1.00000
  Np2 Np 0.97468 0.94624 0.24639 1.00000
  Np3 Np 0.52532 0.77171 0.97156 1.00000
  Np4 Np 0.30015 0.55376 0.52844 1.00000
  Ti1 Ti 0.98274 0.97960 0.92787 1.00000
  Ti2 Ti 0.55172 0.05487 0.57213 1.00000
  Ti3 Ti 0.51726 0.44513 0.99686 1.00000
  Ti4 Ti 0.94828 0.52040 0.50314 1.00000
  Al1 Al 0.46203 0.21203 0.25000 1.00000
  Al2 Al 0.03797 0.28797 0.75000 1.00000
  Al3 Al 0.75000 0.51923 0.76923 1.00000
  Al4 Al 0.25000 0.98077 0.73077 1.00000
  Al5 Al 0.69806 0.75000 0.44806 1.00000
  Al6 Al 0.80194 0.25000 0.05194 1.00000
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