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Ac4Ir2N

Alexandria ALEX

Alex-ID: agm005996762 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Ir2N
Alex-ID
agm005996762
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.66
ų
Cell a
4.3924
Å
Cell b
9.8362
Å
Cell c
11.3981
Å
α angle
72.09
°
β angle
78.89
°
γ angle
77.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ir2N
Ac
8.00 · 57.1%
Ir
4.00 · 28.6%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.7017
eV/atom
Corrected total energy
-94.0397
eV
Raw total energy
-94.0397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
7.0967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1999_spg12

Decomposition

Ac7Ir5 Ac2Ir AcN

Computed at

2023-10-14 08:09:54

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: agm005996762).

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 agm005996762
data_agm005996762
_cell_length_a     4.39238
_cell_length_b     9.83623
_cell_length_c     11.39811
_cell_angle_alpha  72.09372
_cell_angle_beta   78.89077
_cell_angle_gamma  77.09852
_cell_volume       452.66319
_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 0.24073 0.15017 0.36837 1.00000
  Ac2 Ac 0.81148 0.31061 0.06643 1.00000
  Ac3 Ac 0.06150 0.13265 0.74435 1.00000
  Ac4 Ac 0.57878 0.50824 0.33420 1.00000
  Ac5 Ac 0.42122 0.49176 0.66580 1.00000
  Ac6 Ac 0.93850 0.86735 0.25565 1.00000
  Ac7 Ac 0.18852 0.68939 0.93357 1.00000
  Ac8 Ac 0.75927 0.84983 0.63163 1.00000
  Ir1 Ir 0.60435 0.22788 0.56343 1.00000
  Ir2 Ir 0.18131 0.45678 0.18061 1.00000
  Ir3 Ir 0.81869 0.54322 0.81939 1.00000
  Ir4 Ir 0.39565 0.77212 0.43657 1.00000
  N1 N 0.81483 0.11343 0.25691 1.00000
  N2 N 0.18517 0.88657 0.74309 1.00000
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