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Lu5NpP6

Alexandria ALEX

Alex-ID: agm079087995 · Space group: C2/m (#12)

Basic Information

Formula
Lu5NpP6
Alex-ID
agm079087995
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.39
ų
Cell a
6.7878
Å
Cell b
6.7878
Å
Cell c
6.7881
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu5NpP6
Lu
5.00 · 41.7%
Np
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.4566
eV/atom
Corrected total energy
-85.4839
eV
Raw total energy
-85.4839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
11.3739
Total magnetisation
-3.5690
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

NpP LuP

Computed at

2025-01-10 02:19:21

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: agm079087995).

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 agm079087995
data_agm079087995
_cell_length_a     6.78784
_cell_length_b     6.78784
_cell_length_c     6.78808
_cell_angle_alpha  80.40974
_cell_angle_beta   99.59026
_cell_angle_gamma  60.00254
_cell_volume       255.38718
_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
  Lu1 Lu 0.83289 0.83289 0.00000 1.00000
  Lu2 Lu 0.16711 0.16711 0.00000 1.00000
  Lu3 Lu 0.66647 0.66647 0.50000 1.00000
  Lu4 Lu 0.33353 0.33353 0.50000 1.00000
  Lu5 Lu 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.58431 0.08339 0.24973 1.00000
  P2 P 0.41569 0.91661 0.75027 1.00000
  P3 P 0.08339 0.58431 0.75027 1.00000
  P4 P 0.91661 0.41569 0.24973 1.00000
  P5 P 0.24923 0.75077 0.25107 1.00000
  P6 P 0.75077 0.24923 0.74893 1.00000
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