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HEAS Data Platform · Materials Science Database

Np6Ti4Al43

Alexandria ALEX

Alex-ID: agm009190861 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Np6Ti4Al43
Alex-ID
agm009190861
Elements
3
Sites
106
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
1,868.98
ų
Cell a
11.1131
Å
Cell b
11.1131
Å
Cell c
17.4726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Ti4Al43
Np
12.00 · 11.3%
Ti
8.00 · 7.5%
Al
86.00 · 81.1%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2048
eV/atom
Corrected total energy
-562.2690
eV
Raw total energy
-562.2690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
120.7088
Total magnetisation
50.4072
μB

Additional Information

Prototype ID

A4B6C43_0_spg193

Decomposition

NpAl3 Np(TiAl10)2 TiAl3

Computed at

2025-02-22 17:15:49

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: agm009190861).

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 agm009190861
data_agm009190861
_cell_length_a     11.11309
_cell_length_b     11.11309
_cell_length_c     17.47263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98955
_cell_volume       1868.97917
_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 0.02339 0.02339 0.91117 1.00000
  Np2 Np 0.97661 0.97661 0.08883 1.00000
  Np3 Np 0.97656 0.50000 0.91117 1.00000
  Np4 Np 0.97661 0.97661 0.41117 1.00000
  Np5 Np 0.97656 0.50000 0.58883 1.00000
  Np6 Np 0.02344 0.50000 0.08883 1.00000
  Np7 Np 0.02339 0.02339 0.58883 1.00000
  Np8 Np 0.02344 0.50000 0.41117 1.00000
  Np9 Np 0.50000 0.97656 0.91117 1.00000
  Np10 Np 0.50000 0.02344 0.08883 1.00000
  Np11 Np 0.50000 0.02344 0.41117 1.00000
  Np12 Np 0.50000 0.97656 0.58883 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.22529 0.22529 0.75000 1.00000
  Ti4 Ti 0.77471 0.77471 0.25000 1.00000
  Ti5 Ti 0.77468 0.50000 0.75000 1.00000
  Ti6 Ti 0.22532 0.50000 0.25000 1.00000
  Ti7 Ti 0.50000 0.77468 0.75000 1.00000
  Ti8 Ti 0.50000 0.22532 0.25000 1.00000
  Al1 Al 0.05217 0.64404 0.75000 1.00000
  Al2 Al 0.94783 0.35596 0.25000 1.00000
  Al3 Al 0.35582 0.90805 0.75000 1.00000
  Al4 Al 0.94780 0.09191 0.75000 1.00000
  Al5 Al 0.64418 0.09195 0.25000 1.00000
  Al6 Al 0.05220 0.90809 0.25000 1.00000
  Al7 Al 0.09191 0.94780 0.75000 1.00000
  Al8 Al 0.64404 0.05217 0.75000 1.00000
  Al9 Al 0.90809 0.05220 0.25000 1.00000
  Al10 Al 0.35596 0.94783 0.25000 1.00000
  Al11 Al 0.90805 0.35582 0.75000 1.00000
  Al12 Al 0.09195 0.64418 0.25000 1.00000
  Al13 Al 0.65666 0.65666 0.38382 1.00000
  Al14 Al 0.34334 0.34334 0.61618 1.00000
  Al15 Al 0.34336 0.50000 0.38382 1.00000
  Al16 Al 0.34334 0.34334 0.88382 1.00000
  Al17 Al 0.34336 0.50000 0.11618 1.00000
  Al18 Al 0.65664 0.50000 0.61618 1.00000
  Al19 Al 0.65666 0.65666 0.11618 1.00000
  Al20 Al 0.65664 0.50000 0.88382 1.00000
  Al21 Al 0.50000 0.34336 0.38382 1.00000
  Al22 Al 0.50000 0.65664 0.61618 1.00000
  Al23 Al 0.50000 0.65664 0.88382 1.00000
  Al24 Al 0.50000 0.34336 0.11618 1.00000
  Al25 Al 0.25308 0.74692 0.00000 1.00000
  Al26 Al 0.74692 0.25308 0.00000 1.00000
  Al27 Al 0.25307 0.00615 0.99999 1.00000
  Al28 Al 0.74692 0.25308 0.50000 1.00000
  Al29 Al 0.74693 0.99385 0.49999 1.00000
  Al30 Al 0.74693 0.99385 0.00001 1.00000
  Al31 Al 0.25308 0.74692 0.50000 1.00000
  Al32 Al 0.25307 0.00615 0.50001 1.00000
  Al33 Al 0.99385 0.74693 0.00001 1.00000
  Al34 Al 0.00615 0.25307 0.99999 1.00000
  Al35 Al 0.00615 0.25307 0.50001 1.00000
  Al36 Al 0.99385 0.74693 0.49999 1.00000
  Al37 Al 0.64767 0.64767 0.75000 1.00000
  Al38 Al 0.35233 0.35233 0.25000 1.00000
  Al39 Al 0.35227 0.49998 0.75000 1.00000
  Al40 Al 0.64773 0.50002 0.25000 1.00000
  Al41 Al 0.49998 0.35227 0.75000 1.00000
  Al42 Al 0.50002 0.64773 0.25000 1.00000
  Al43 Al 0.16663 0.83331 0.87255 1.00000
  Al44 Al 0.83337 0.16669 0.12745 1.00000
  Al45 Al 0.83337 0.16669 0.37255 1.00000
  Al46 Al 0.83331 0.16663 0.62745 1.00000
  Al47 Al 0.16663 0.83331 0.62745 1.00000
  Al48 Al 0.16669 0.83337 0.37255 1.00000
  Al49 Al 0.16669 0.83337 0.12745 1.00000
  Al50 Al 0.83331 0.16663 0.87255 1.00000
  Al51 Al 0.75274 0.75274 0.97031 1.00000
  Al52 Al 0.24726 0.24726 0.02969 1.00000
  Al53 Al 0.24726 0.49999 0.97030 1.00000
  Al54 Al 0.24726 0.24726 0.47031 1.00000
  Al55 Al 0.24726 0.49999 0.52970 1.00000
  Al56 Al 0.75274 0.50001 0.02970 1.00000
  Al57 Al 0.75274 0.75274 0.52969 1.00000
  Al58 Al 0.75274 0.50001 0.47030 1.00000
  Al59 Al 0.49999 0.24726 0.97030 1.00000
  Al60 Al 0.50001 0.75274 0.02970 1.00000
  Al61 Al 0.50001 0.75274 0.47030 1.00000
  Al62 Al 0.49999 0.24726 0.52970 1.00000
  Al63 Al 0.26561 0.66044 0.83689 1.00000
  Al64 Al 0.73439 0.33956 0.16311 1.00000
  Al65 Al 0.33952 0.10514 0.83689 1.00000
  Al66 Al 0.73439 0.33956 0.33689 1.00000
  Al67 Al 0.73437 0.89480 0.66313 1.00000
  Al68 Al 0.66048 0.89486 0.16311 1.00000
  Al69 Al 0.26561 0.66044 0.66311 1.00000
  Al70 Al 0.26563 0.10520 0.33687 1.00000
  Al71 Al 0.89480 0.73437 0.83687 1.00000
  Al72 Al 0.66048 0.89486 0.33689 1.00000
  Al73 Al 0.66044 0.26561 0.66311 1.00000
  Al74 Al 0.10520 0.26563 0.16313 1.00000
  Al75 Al 0.33952 0.10514 0.66311 1.00000
  Al76 Al 0.33956 0.73439 0.33689 1.00000
  Al77 Al 0.26563 0.10520 0.16313 1.00000
  Al78 Al 0.73437 0.89480 0.83687 1.00000
  Al79 Al 0.10520 0.26563 0.33687 1.00000
  Al80 Al 0.33956 0.73439 0.16311 1.00000
  Al81 Al 0.89480 0.73437 0.66313 1.00000
  Al82 Al 0.66044 0.26561 0.83689 1.00000
  Al83 Al 0.10514 0.33952 0.66311 1.00000
  Al84 Al 0.89486 0.66048 0.33689 1.00000
  Al85 Al 0.89486 0.66048 0.16311 1.00000
  Al86 Al 0.10514 0.33952 0.83689 1.00000
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