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PrNb7

Alexandria ALEX

Alex-ID: agm044277076 · Space group: P2/m (#10)

Basic Information

Formula
PrNb7
Alex-ID
agm044277076
Elements
2
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
156.39
ų
Cell a
4.6914
Å
Cell b
5.5548
Å
Cell c
6.1213
Å
α angle
78.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNb7
Pr
1.00 · 12.5%
Nb
7.00 · 87.5%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
0.2093
eV/atom
Corrected total energy
-73.5974
eV
Raw total energy
-73.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
9.1702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_23_spg65

Decomposition

Nb Pr

Computed at

2024-10-14 18:32:35.136831

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: agm044277076).

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 agm044277076
data_agm044277076
_cell_length_a     4.69135
_cell_length_b     5.55484
_cell_length_c     6.12127
_cell_angle_alpha  78.63725
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.39177
_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
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.74907 0.62046 1.00000
  Nb2 Nb 0.50000 0.25093 0.37954 1.00000
  Nb3 Nb 0.50000 0.77592 0.14218 1.00000
  Nb4 Nb 0.50000 0.22408 0.85782 1.00000
  Nb5 Nb 0.00000 0.50000 0.50000 1.00000
  Nb6 Nb 0.00000 0.99252 0.26384 1.00000
  Nb7 Nb 0.00000 0.00748 0.73616 1.00000
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