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Pa2Nb3Si4

Alexandria ALEX

Alex-ID: agm005679337 · Space group: P2_1/c (#14)

Basic Information

Formula
Pa2Nb3Si4
Alex-ID
agm005679337
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
328.20
ų
Cell a
6.9280
Å
Cell b
7.0821
Å
Cell c
7.0971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Nb3Si4
Pa
4.00 · 22.2%
Nb
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7031
eV/atom
Corrected total energy
-154.4532
eV
Raw total energy
-154.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pa2Nb3Si4

Computed at

2023-06-28 08:13:36.402147

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: agm005679337).

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 agm005679337
data_agm005679337
_cell_length_a     6.92801
_cell_length_b     7.08207
_cell_length_c     7.09710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.52131
_cell_volume       328.19989
_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 0.56310 0.18911 0.33086 1.00000
  Pa2 Pa 0.93690 0.81089 0.83086 1.00000
  Pa3 Pa 0.43690 0.81089 0.66914 1.00000
  Pa4 Pa 0.06310 0.18911 0.16914 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.74814 0.24805 0.82837 1.00000
  Nb4 Nb 0.75186 0.75195 0.32837 1.00000
  Nb5 Nb 0.25186 0.75195 0.17163 1.00000
  Nb6 Nb 0.24814 0.24805 0.67163 1.00000
  Si1 Si 0.86390 0.08221 0.54142 1.00000
  Si2 Si 0.63610 0.91779 0.04142 1.00000
  Si3 Si 0.13610 0.91779 0.45858 1.00000
  Si4 Si 0.36390 0.08221 0.95858 1.00000
  Si5 Si 0.87076 0.49889 0.12739 1.00000
  Si6 Si 0.62924 0.50111 0.62739 1.00000
  Si7 Si 0.12924 0.50111 0.87261 1.00000
  Si8 Si 0.37076 0.49889 0.37261 1.00000
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