Navigation

HEAS Data Platform · Materials Science Database

Nd3HoIr3

Alexandria ALEX

Alex-ID: agm003545379 · Space group: C2/m (#12)

Basic Information

Formula
Nd3HoIr3
Alex-ID
agm003545379
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.85
ų
Cell a
7.2778
Å
Cell b
7.2778
Å
Cell c
6.8233
Å
α angle
81.48
°
β angle
81.48
°
γ angle
83.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoIr3
Nd
6.00 · 42.9%
Ho
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.5585
eV/atom
Corrected total energy
-98.7763
eV
Raw total energy
-98.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
7.7457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_344_spg12

Decomposition

Nd2Ho2Ir3 Nd5Ir3 HoIr2

Computed at

2022-04-03 04:15:00.295828

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: agm003545379).

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 agm003545379
data_agm003545379
_cell_length_a     7.27780
_cell_length_b     7.27780
_cell_length_c     6.82331
_cell_angle_alpha  81.48467
_cell_angle_beta   81.48467
_cell_angle_gamma  83.34751
_cell_volume       351.84788
_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
  Nd1 Nd 0.70206 0.70206 0.49358 1.00000
  Nd2 Nd 0.19133 0.80867 0.50000 1.00000
  Nd3 Nd 0.80867 0.19133 0.50000 1.00000
  Nd4 Nd 0.27676 0.72324 0.00000 1.00000
  Nd5 Nd 0.72324 0.27676 0.00000 1.00000
  Nd6 Nd 0.29794 0.29794 0.50642 1.00000
  Ho1 Ho 0.78646 0.78646 0.95199 1.00000
  Ho2 Ho 0.21354 0.21354 0.04801 1.00000
  Ir1 Ir 0.94676 0.94676 0.21179 1.00000
  Ir2 Ir 0.99809 0.49683 0.75753 1.00000
  Ir3 Ir 0.49683 0.99809 0.75753 1.00000
  Ir4 Ir 0.00191 0.50317 0.24247 1.00000
  Ir5 Ir 0.50317 0.00191 0.24247 1.00000
  Ir6 Ir 0.05324 0.05324 0.78821 1.00000
Get direct link