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HEAS Data Platform · Materials Science Database

Nb3P

Alexandria ALEX

Alex-ID: agm005280057 · Space group: I-4 (#82)

Basic Information

Formula
Nb3P
Alex-ID
agm005280057
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
266.94
ų
Cell a
7.6768
Å
Cell b
7.6768
Å
Cell c
7.6768
Å
α angle
96.31
°
β angle
96.31
°
γ angle
141.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3P
Nb
12.00 · 75.0%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.6373
eV/atom
Corrected total energy
-152.6741
eV
Raw total energy
-152.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0634
eV
DOS at Fermi level
11.9502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Nb3P

Computed at

2023-05-07 10:36:10.069083

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: agm005280057).

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 agm005280057
data_agm005280057
_cell_length_a     7.67675
_cell_length_b     7.67675
_cell_length_c     7.67675
_cell_angle_alpha  96.30644
_cell_angle_beta   96.30644
_cell_angle_gamma  141.28879
_cell_volume       266.94371
_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 0.34157 0.32739 0.18320 1.00000
  Nb2 Nb 0.14419 0.15837 0.81680 1.00000
  Nb3 Nb 0.84163 0.65843 0.98582 1.00000
  Nb4 Nb 0.67261 0.85581 0.01418 1.00000
  Nb5 Nb 0.00312 0.34427 0.37476 1.00000
  Nb6 Nb 0.96951 0.62836 0.62524 1.00000
  Nb7 Nb 0.37164 0.99688 0.34115 1.00000
  Nb8 Nb 0.65573 0.03049 0.65885 1.00000
  Nb9 Nb 0.95951 0.93081 0.40470 1.00000
  Nb10 Nb 0.52611 0.55481 0.59530 1.00000
  Nb11 Nb 0.44519 0.04049 0.97130 1.00000
  Nb12 Nb 0.06919 0.47389 0.02870 1.00000
  P1 P 0.51491 0.77799 0.32198 1.00000
  P2 P 0.45601 0.19293 0.67802 1.00000
  P3 P 0.80707 0.48509 0.26308 1.00000
  P4 P 0.22201 0.54399 0.73692 1.00000
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