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Ac5Nd2Ir5

Alexandria ALEX

Alex-ID: agm005662385 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Nd2Ir5
Alex-ID
agm005662385
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.05
ų
Cell a
4.2267
Å
Cell b
7.3533
Å
Cell c
12.7758
Å
α angle
71.80
°
β angle
80.48
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Nd2Ir5
Ac
5.00 · 41.7%
Nd
2.00 · 16.7%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.5941
eV/atom
Corrected total energy
-81.5208
eV
Raw total energy
-81.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
6.4493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Nd5Ir3 Ac2Ir NdIr2

Computed at

2023-06-19 03:48:41.908711

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: agm005662385).

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 agm005662385
data_agm005662385
_cell_length_a     4.22674
_cell_length_b     7.35331
_cell_length_c     12.77577
_cell_angle_alpha  71.80180
_cell_angle_beta   80.47836
_cell_angle_gamma  73.29739
_cell_volume       360.05026
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.34561 0.26122 0.04756 1.00000
  Ac3 Ac 0.26111 0.12078 0.35699 1.00000
  Ac4 Ac 0.73889 0.87922 0.64301 1.00000
  Ac5 Ac 0.65439 0.73878 0.95244 1.00000
  Nd1 Nd 0.95831 0.29682 0.78656 1.00000
  Nd2 Nd 0.04169 0.70318 0.21344 1.00000
  Ir1 Ir 0.88610 0.80738 0.42043 1.00000
  Ir2 Ir 0.31095 0.57032 0.80777 1.00000
  Ir3 Ir 0.68905 0.42968 0.19223 1.00000
  Ir4 Ir 0.11390 0.19262 0.57957 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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