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ThNpAl16(VCu3)2

Alexandria ALEX

Alex-ID: agm010565992 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ThNpAl16(VCu3)2
Alex-ID
agm010565992
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
422.05
ų
Cell a
6.9074
Å
Cell b
6.9074
Å
Cell c
12.8018
Å
α angle
89.84
°
β angle
89.84
°
γ angle
43.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNpAl16(VCu3)2
Th
1.00 · 3.8%
Np
1.00 · 3.8%
Al
16.00 · 61.5%
V
2.00 · 7.7%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
-0.0608
eV/atom
Corrected total energy
-125.0684
eV
Raw total energy
-125.0684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.9993
Total magnetisation
3.9589
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

ThAl6Cu7 ThAl3Cu2 Np(Al2Cu)4 NpAl2 Al3V

Computed at

2024-05-28 06:52:36.886316

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: agm010565992).

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 agm010565992
data_agm010565992
_cell_length_a     6.90736
_cell_length_b     6.90736
_cell_length_c     12.80178
_cell_angle_alpha  89.84143
_cell_angle_beta   89.84143
_cell_angle_gamma  43.70816
_cell_volume       422.04708
_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
  Th1 Th 0.50501 0.50501 0.49410 1.00000
  Np1 Np 0.00836 0.00836 0.99240 1.00000
  Al1 Al 0.62045 0.62045 0.12151 1.00000
  Al2 Al 0.12134 0.12134 0.62527 1.00000
  Al3 Al 0.87536 0.87536 0.37670 1.00000
  Al4 Al 0.37768 0.37768 0.88139 1.00000
  Al5 Al 0.11912 0.11912 0.37879 1.00000
  Al6 Al 0.61472 0.61472 0.88753 1.00000
  Al7 Al 0.39511 0.39511 0.10466 1.00000
  Al8 Al 0.88414 0.88414 0.61603 1.00000
  Al9 Al 0.25043 0.74649 0.24930 1.00000
  Al10 Al 0.75172 0.24477 0.75435 1.00000
  Al11 Al 0.74649 0.25043 0.24930 1.00000
  Al12 Al 0.24477 0.75172 0.75435 1.00000
  Al13 Al 0.99431 0.50005 0.50098 1.00000
  Al14 Al 0.49579 0.00169 0.00272 1.00000
  Al15 Al 0.50005 0.99431 0.50098 1.00000
  Al16 Al 0.00169 0.49579 0.00272 1.00000
  V1 V 0.67266 0.67266 0.32613 1.00000
  V2 V 0.17130 0.17130 0.83011 1.00000
  Cu1 Cu 0.32066 0.32066 0.32358 1.00000
  Cu2 Cu 0.81979 0.81979 0.82698 1.00000
  Cu3 Cu 0.17565 0.17565 0.17741 1.00000
  Cu4 Cu 0.67417 0.67417 0.68158 1.00000
  Cu5 Cu 0.83030 0.83030 0.16864 1.00000
  Cu6 Cu 0.32890 0.32890 0.67250 1.00000
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