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AcNd3Ir2

Alexandria ALEX

Alex-ID: agm005688747 · Space group: C2/m (#12)

Basic Information

Formula
AcNd3Ir2
Alex-ID
agm005688747
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.42
ų
Cell a
4.4206
Å
Cell b
8.8356
Å
Cell c
10.8846
Å
α angle
70.39
°
β angle
78.28
°
γ angle
75.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd3Ir2
Ac
2.00 · 16.7%
Nd
6.00 · 50.0%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.5424
eV/atom
Corrected total energy
-78.8041
eV
Raw total energy
-78.8041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
9.6269
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Nd7Ir3 Nd5Ir3 Ac2Ir

Computed at

2023-08-23 02:29:30.580695

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: agm005688747).

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 agm005688747
data_agm005688747
_cell_length_a     4.42056
_cell_length_b     8.83558
_cell_length_c     10.88459
_cell_angle_alpha  70.38897
_cell_angle_beta   78.28375
_cell_angle_gamma  75.51323
_cell_volume       384.41847
_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 0.44547 0.38883 0.72024 1.00000
  Ac2 Ac 0.55453 0.61117 0.27976 1.00000
  Nd1 Nd 0.07749 0.01096 0.83406 1.00000
  Nd2 Nd 0.92251 0.98904 0.16594 1.00000
  Nd3 Nd 0.71481 0.66495 0.90543 1.00000
  Nd4 Nd 0.28519 0.33505 0.09457 1.00000
  Nd5 Nd 0.82732 0.81862 0.52674 1.00000
  Nd6 Nd 0.17268 0.18138 0.47326 1.00000
  Ir1 Ir 0.88081 0.31127 0.92711 1.00000
  Ir2 Ir 0.11919 0.68873 0.07289 1.00000
  Ir3 Ir 0.63721 0.07095 0.65463 1.00000
  Ir4 Ir 0.36279 0.92905 0.34537 1.00000
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