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Ac2Y(PN3)2

Alexandria ALEX

Alex-ID: agm031150737 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Y(PN3)2
Alex-ID
agm031150737
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.48
ų
Cell a
5.8106
Å
Cell b
5.8106
Å
Cell c
6.6780
Å
α angle
62.44
°
β angle
62.44
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Y(PN3)2
Ac
2.00 · 18.2%
Y
1.00 · 9.1%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3441
eV/atom
Corrected total energy
-87.9993
eV
Raw total energy
-87.9993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
3.4921
Total magnetisation
0.0193
μB

Additional Information

Prototype ID

AB2C2D6_237_spg12

Decomposition

Ac2Y(PN3)2

Computed at

2024-09-05 02:17:15.247065

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: agm031150737).

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 agm031150737
data_agm031150737
_cell_length_a     5.81059
_cell_length_b     5.81059
_cell_length_c     6.67796
_cell_angle_alpha  62.43530
_cell_angle_beta   62.43530
_cell_angle_gamma  59.58097
_cell_volume       164.48458
_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 0.71713 0.71713 0.80465 1.00000
  Ac2 Ac 0.28287 0.28287 0.19535 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  P1 P 0.96001 0.96001 0.20067 1.00000
  P2 P 0.03999 0.03999 0.79933 1.00000
  N1 N 0.77147 0.77147 0.34936 1.00000
  N2 N 0.71597 0.18868 0.79901 1.00000
  N3 N 0.81132 0.28403 0.20099 1.00000
  N4 N 0.28403 0.81132 0.20099 1.00000
  N5 N 0.18868 0.71597 0.79901 1.00000
  N6 N 0.22853 0.22853 0.65064 1.00000
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