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AcPr2IrN4

Alexandria ALEX

Alex-ID: agm004782003 · Space group: Cmcm (#63)

Basic Information

Formula
AcPr2IrN4
Alex-ID
agm004782003
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
270.51
ų
Cell a
3.5849
Å
Cell b
6.4535
Å
Cell c
12.1713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2IrN4
Ac
2.00 · 12.5%
Pr
4.00 · 25.0%
Ir
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
-0.9118
eV/atom
Corrected total energy
-123.2839
eV
Raw total energy
-123.2839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.7212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

AcN2 PrN Ir

Computed at

2022-07-18 10:14:48.631807

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: agm004782003).

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 agm004782003
data_agm004782003
_cell_length_a     3.58491
_cell_length_b     6.45353
_cell_length_c     12.17128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.12583
_cell_volume       270.50685
_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 0.10573 0.21147 0.75000 1.00000
  Ac2 Ac 0.89427 0.78853 0.25000 1.00000
  Pr1 Pr 0.36893 0.73786 0.54494 1.00000
  Pr2 Pr 0.63107 0.26214 0.04494 1.00000
  Pr3 Pr 0.63107 0.26214 0.45506 1.00000
  Pr4 Pr 0.36893 0.73786 0.95506 1.00000
  Ir1 Ir 0.84389 0.68777 0.75000 1.00000
  Ir2 Ir 0.15611 0.31223 0.25000 1.00000
  N1 N 0.27325 0.54650 0.13208 1.00000
  N2 N 0.72675 0.45350 0.63208 1.00000
  N3 N 0.72675 0.45350 0.86792 1.00000
  N4 N 0.27325 0.54650 0.36792 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43415 0.86829 0.75000 1.00000
  N8 N 0.56585 0.13171 0.25000 1.00000
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