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Pa5NbCr3

Alexandria ALEX

Alex-ID: agm072215228 · Space group: P6/mmm (#191)

Basic Information

Formula
Pa5NbCr3
Alex-ID
agm072215228
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.32
ų
Cell a
5.1656
Å
Cell b
5.1656
Å
Cell c
7.9327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5NbCr3
Pa
5.00 · 55.6%
Nb
1.00 · 11.1%
Cr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2814
eV/atom
Formation energy
0.2635
eV/atom
Corrected total energy
-84.0615
eV
Raw total energy
-84.0615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.0528
Total magnetisation
1.3662
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

NbCr2 Pa Cr

Computed at

2024-09-24 03:45:34.437595

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: agm072215228).

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 agm072215228
data_agm072215228
_cell_length_a     5.16564
_cell_length_b     5.16564
_cell_length_c     7.93269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.31579
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.66667 0.33333 0.82340 1.00000
  Pa3 Pa 0.33333 0.66667 0.17660 1.00000
  Pa4 Pa 0.33333 0.66667 0.82340 1.00000
  Pa5 Pa 0.66667 0.33333 0.17660 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
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