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Ac3P2IrN6

Alexandria ALEX

Alex-ID: agm004667154 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3P2IrN6
Alex-ID
agm004667154
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
185.50
ų
Cell a
5.6079
Å
Cell b
5.6079
Å
Cell c
6.8112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3P2IrN6
Ac
3.00 · 25.0%
P
2.00 · 16.7%
Ir
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
-0.9328
eV/atom
Corrected total energy
-90.9145
eV
Raw total energy
-90.9145
eV

Electronic Structure

Indirect band gap
0.9778
eV
Direct band gap
1.1329
eV
DOS at Fermi level
-0.0210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_170_spg164

Decomposition

Ac3(PN3)2 Ir

Computed at

2022-06-28 07:28:13.840173

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: agm004667154).

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 agm004667154
data_agm004667154
_cell_length_a     5.60788
_cell_length_b     5.60788
_cell_length_c     6.81118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       185.50264
_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 0.33333 0.66667 0.65824 1.00000
  Ac2 Ac 0.66667 0.33333 0.34176 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  P1 P 0.66667 0.33333 0.78936 1.00000
  P2 P 0.33333 0.66667 0.21064 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  N1 N 0.65707 0.82853 0.29669 1.00000
  N2 N 0.17146 0.34293 0.29669 1.00000
  N3 N 0.17146 0.82853 0.29669 1.00000
  N4 N 0.82854 0.65707 0.70331 1.00000
  N5 N 0.34293 0.17147 0.70331 1.00000
  N6 N 0.82854 0.17147 0.70331 1.00000
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