Navigation

HEAS Data Platform · Materials Science Database

Ac2Pa(AsN)2

Alexandria ALEX

Alex-ID: agm017264964 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pa(AsN)2
Alex-ID
agm017264964
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.16
ų
Cell a
4.2778
Å
Cell b
6.6127
Å
Cell c
7.2561
Å
α angle
60.13
°
β angle
72.87
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pa(AsN)2
Ac
2.00 · 28.6%
Pa
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-1.5214
eV/atom
Corrected total energy
-53.5690
eV
Raw total energy
-53.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Pa7N12 AcN2 AcAs AsN

Computed at

2025-05-20 09:27:00

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: agm017264964).

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 agm017264964
data_agm017264964
_cell_length_a     4.27775
_cell_length_b     6.61272
_cell_length_c     7.25606
_cell_angle_alpha  60.12527
_cell_angle_beta   72.86833
_cell_angle_gamma  71.11757
_cell_volume       166.16304
_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
  Ac1 Ac 0.80057 0.66749 0.73145 1.00000
  Ac2 Ac 0.19943 0.33251 0.26855 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.46394 0.74139 0.33058 1.00000
  As2 As 0.53606 0.25861 0.66942 1.00000
  N1 N 0.82006 0.27264 0.08743 1.00000
  N2 N 0.17994 0.72736 0.91257 1.00000
Get direct link