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Nb5(SbP)2

Alexandria ALEX

Alex-ID: agm009697998 · Space group: Cmce (#64)

Basic Information

Formula
Nb5(SbP)2
Alex-ID
agm009697998
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
331.67
ų
Cell a
7.9147
Å
Cell b
7.9147
Å
Cell c
6.8181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5(SbP)2
Nb
10.00 · 55.6%
Sb
4.00 · 22.2%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.5022
eV/atom
Corrected total energy
-147.8663
eV
Raw total energy
-147.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Nb7P4 NbSb2 Nb5Sb4

Computed at

2024-03-17 22:33:10.340142

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: agm009697998).

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 agm009697998
data_agm009697998
_cell_length_a     7.91473
_cell_length_b     7.91473
_cell_length_c     6.81813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.05339
_cell_volume       331.67448
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.73445 0.96103 0.65494 1.00000
  Nb4 Nb 0.03897 0.26555 0.34506 1.00000
  Nb5 Nb 0.53897 0.76555 0.15494 1.00000
  Nb6 Nb 0.23445 0.46103 0.84506 1.00000
  Nb7 Nb 0.26555 0.03897 0.34506 1.00000
  Nb8 Nb 0.96103 0.73445 0.65494 1.00000
  Nb9 Nb 0.46103 0.23445 0.84506 1.00000
  Nb10 Nb 0.76555 0.53897 0.15494 1.00000
  Sb1 Sb 0.29176 0.70824 0.50000 1.00000
  Sb2 Sb 0.79176 0.20824 0.00000 1.00000
  Sb3 Sb 0.70824 0.29176 0.50000 1.00000
  Sb4 Sb 0.20824 0.79176 0.00000 1.00000
  P1 P 0.63995 0.63995 0.86100 1.00000
  P2 P 0.36005 0.36005 0.13900 1.00000
  P3 P 0.86005 0.86005 0.36100 1.00000
  P4 P 0.13995 0.13995 0.63900 1.00000
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