Navigation

HEAS Data Platform · Materials Science Database

U6NbP8

Alexandria ALEX

Alex-ID: agm072820108 · Space group: R-3 (#148)

Basic Information

Formula
U6NbP8
Alex-ID
agm072820108
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
309.14
ų
Cell a
7.1820
Å
Cell b
7.1820
Å
Cell c
7.1820
Å
α angle
68.54
°
β angle
68.54
°
γ angle
68.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6NbP8
U
6.00 · 40.0%
Nb
1.00 · 6.7%
P
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.8472
eV/atom
Corrected total energy
-133.7865
eV
Raw total energy
-133.7865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6147
Total magnetisation
11.7589
μB

Additional Information

Prototype ID

AB6C8_217_spg148

Decomposition

U3P4 NbP UP

Computed at

2024-10-07 03:01:05.989012

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: agm072820108).

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 agm072820108
data_agm072820108
_cell_length_a     7.18203
_cell_length_b     7.18203
_cell_length_c     7.18203
_cell_angle_alpha  68.53793
_cell_angle_beta   68.53793
_cell_angle_gamma  68.53793
_cell_volume       309.13999
_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
  U1 U 0.93158 0.53366 0.30687 1.00000
  U2 U 0.53366 0.30687 0.93158 1.00000
  U3 U 0.30687 0.93158 0.53366 1.00000
  U4 U 0.06842 0.46634 0.69313 1.00000
  U5 U 0.46634 0.69313 0.06842 1.00000
  U6 U 0.69313 0.06842 0.46634 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.66404 0.66404 0.66404 1.00000
  P2 P 0.33596 0.33596 0.33596 1.00000
  P3 P 0.17824 0.64749 0.90376 1.00000
  P4 P 0.64749 0.90376 0.17824 1.00000
  P5 P 0.90376 0.17824 0.64749 1.00000
  P6 P 0.82176 0.35251 0.09624 1.00000
  P7 P 0.35251 0.09624 0.82176 1.00000
  P8 P 0.09624 0.82176 0.35251 1.00000
Get direct link