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LaNpAl16(CrCu3)2

Alexandria ALEX

Alex-ID: agm010650100 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LaNpAl16(CrCu3)2
Alex-ID
agm010650100
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
423.56
ų
Cell a
6.9131
Å
Cell b
6.9131
Å
Cell c
12.7880
Å
α angle
90.12
°
β angle
90.12
°
γ angle
43.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNpAl16(CrCu3)2
La
1.00 · 3.8%
Np
1.00 · 3.8%
Al
16.00 · 61.5%
Cr
2.00 · 7.7%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
-0.0506
eV/atom
Corrected total energy
-123.3176
eV
Raw total energy
-123.3176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.6408
Total magnetisation
4.3481
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

LaAl6Cu7 Al45Cr7 LaAl5Cu2 Np6Al41Cr6 Al3Cr

Computed at

2024-06-28 14:19:08.695635

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: agm010650100).

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 agm010650100
data_agm010650100
_cell_length_a     6.91307
_cell_length_b     6.91307
_cell_length_c     12.78801
_cell_angle_alpha  90.12098
_cell_angle_beta   90.12098
_cell_angle_gamma  43.87332
_cell_volume       423.56369
_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
  La1 La 0.50194 0.50194 0.49767 1.00000
  Np1 Np 0.00751 0.00751 0.99353 1.00000
  Al1 Al 0.61932 0.61932 0.11853 1.00000
  Al2 Al 0.12501 0.12501 0.62877 1.00000
  Al3 Al 0.87526 0.87526 0.37439 1.00000
  Al4 Al 0.37709 0.37709 0.88076 1.00000
  Al5 Al 0.12188 0.12188 0.37514 1.00000
  Al6 Al 0.61464 0.61464 0.88846 1.00000
  Al7 Al 0.39423 0.39423 0.10508 1.00000
  Al8 Al 0.87788 0.87788 0.62245 1.00000
  Al9 Al 0.25051 0.74845 0.24745 1.00000
  Al10 Al 0.75180 0.24540 0.75435 1.00000
  Al11 Al 0.74845 0.25051 0.24745 1.00000
  Al12 Al 0.24540 0.75180 0.75435 1.00000
  Al13 Al 0.99513 0.50031 0.49954 1.00000
  Al14 Al 0.49750 0.00222 0.00245 1.00000
  Al15 Al 0.50031 0.99513 0.49954 1.00000
  Al16 Al 0.00222 0.49750 0.00245 1.00000
  Cr1 Cr 0.67397 0.67397 0.32280 1.00000
  Cr2 Cr 0.16858 0.16858 0.83335 1.00000
  Cu1 Cu 0.32242 0.32242 0.31960 1.00000
  Cu2 Cu 0.82037 0.82037 0.82983 1.00000
  Cu3 Cu 0.17678 0.17678 0.17490 1.00000
  Cu4 Cu 0.67448 0.67448 0.68347 1.00000
  Cu5 Cu 0.83036 0.83036 0.16827 1.00000
  Cu6 Cu 0.32694 0.32694 0.67544 1.00000
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