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Np(Al4C3)2

Alexandria ALEX

Alex-ID: agm006044397 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
Np(Al4C3)2
Alex-ID
agm006044397
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
383.31
ų
Cell a
6.2580
Å
Cell b
6.2580
Å
Cell c
11.3019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Al4C3)2
Np
2.00 · 6.7%
Al
16.00 · 53.3%
C
12.00 · 40.0%

Energy & Stability

Energy above hull
0.3853
eV/atom
Formation energy
0.2918
eV/atom
Corrected total energy
-187.7439
eV
Raw total energy
-187.7439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.4079
Total magnetisation
8.0248
μB

Additional Information

Prototype ID

AB6C8_10_spg185

Decomposition

Al4C3 NpAl2 C

Computed at

2023-08-31 01:11:13.146198

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: agm006044397).

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 agm006044397
data_agm006044397
_cell_length_a     6.25799
_cell_length_b     6.25799
_cell_length_c     11.30187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       383.31028
_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 0.49708 1.00000
  Np2 Np 0.00000 0.00000 0.99708 1.00000
  Al1 Al 0.70466 0.70466 0.27370 1.00000
  Al2 Al 0.57566 0.57566 0.61360 1.00000
  Al3 Al 0.42434 0.42434 0.11360 1.00000
  Al4 Al 0.29534 0.29534 0.77370 1.00000
  Al5 Al 0.66667 0.33333 0.90935 1.00000
  Al6 Al 0.66667 0.33333 0.40935 1.00000
  Al7 Al 0.29534 1.00000 0.27370 1.00000
  Al8 Al 0.42434 1.00000 0.61360 1.00000
  Al9 Al 0.57566 0.00000 0.11360 1.00000
  Al10 Al 0.00000 0.70466 0.77370 1.00000
  Al11 Al 0.70466 0.00000 0.77370 1.00000
  Al12 Al 0.00000 0.57566 0.11360 1.00000
  Al13 Al 0.33333 0.66667 0.40935 1.00000
  Al14 Al 0.33333 0.66667 0.90935 1.00000
  Al15 Al 1.00000 0.42434 0.61360 1.00000
  Al16 Al 1.00000 0.29534 0.27370 1.00000
  C1 C 0.61978 0.61978 0.44293 1.00000
  C2 C 0.38022 0.38022 0.94293 1.00000
  C3 C 0.66667 0.33333 0.71328 1.00000
  C4 C 0.00000 0.00000 0.71262 1.00000
  C5 C 0.00000 0.00000 0.21262 1.00000
  C6 C 0.66667 0.33333 0.21328 1.00000
  C7 C 0.38022 0.00000 0.44293 1.00000
  C8 C 1.00000 0.61978 0.94293 1.00000
  C9 C 0.61978 1.00000 0.94293 1.00000
  C10 C 0.33333 0.66667 0.21328 1.00000
  C11 C 0.33333 0.66667 0.71328 1.00000
  C12 C 0.00000 0.38022 0.44293 1.00000
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