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PaCN

Alexandria ALEX

Alex-ID: agm005643480 · Space group: C2/m (#12)

Basic Information

Formula
PaCN
Alex-ID
agm005643480
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.94
ų
Cell a
3.8110
Å
Cell b
3.8474
Å
Cell c
6.6471
Å
α angle
96.53
°
β angle
90.00
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCN
Pa
2.00 · 33.3%
C
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-1.1287
eV/atom
Corrected total energy
-60.1225
eV
Raw total energy
-60.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
2.4485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_236_spg12

Decomposition

Pa6CN5 Pa2N3 C

Computed at

2023-06-17 02:58:21.662784

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: agm005643480).

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 agm005643480
data_agm005643480
_cell_length_a     3.81104
_cell_length_b     3.84741
_cell_length_c     6.64714
_cell_angle_alpha  96.52684
_cell_angle_beta   89.99998
_cell_angle_gamma  119.68779
_cell_volume       83.94307
_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 0.69959 0.39918 0.72614 1.00000
  Pa2 Pa 0.30041 0.60082 0.27386 1.00000
  C1 C 0.93717 0.87435 0.07049 1.00000
  C2 C 0.06283 0.12565 0.92951 1.00000
  N1 N 0.34932 0.69865 0.62639 1.00000
  N2 N 0.65068 0.30135 0.37361 1.00000
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