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PaNbAs

Alexandria ALEX

Alex-ID: agm005688923 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PaNbAs
Alex-ID
agm005688923
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.11
ų
Cell a
4.0963
Å
Cell b
4.0963
Å
Cell c
7.9986
Å
α angle
104.84
°
β angle
104.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNbAs
Pa
2.00 · 33.3%
Nb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.6614
eV/atom
Corrected total energy
-52.4046
eV
Raw total energy
-52.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
7.1129
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Nb3As PaNb17 PaAs

Computed at

2023-06-16 21:20:51.221669

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: agm005688923).

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 agm005688923
data_agm005688923
_cell_length_a     4.09634
_cell_length_b     4.09634
_cell_length_c     7.99863
_cell_angle_alpha  104.83671
_cell_angle_beta   104.83672
_cell_angle_gamma  90.00000
_cell_volume       125.10754
_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 0.66652 0.66652 0.33304 1.00000
  Pa2 Pa 0.33348 0.33348 0.66696 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  As1 As 0.13072 0.13072 0.26143 1.00000
  As2 As 0.86928 0.86928 0.73857 1.00000
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