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NdHo3Ir8

Alexandria ALEX

Alex-ID: agm006019091 · Space group: P3m1 (#156)

Basic Information

Formula
NdHo3Ir8
Alex-ID
agm006019091
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
218.70
ų
Cell a
5.3759
Å
Cell b
5.3759
Å
Cell c
8.7382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo3Ir8
Nd
1.00 · 8.3%
Ho
3.00 · 25.0%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.7806
eV/atom
Corrected total energy
-98.7634
eV
Raw total energy
-98.7634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

HoIr2 NdIr2

Computed at

2023-09-08 13:29:52.623061

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: agm006019091).

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 agm006019091
data_agm006019091
_cell_length_a     5.37590
_cell_length_b     5.37590
_cell_length_c     8.73816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.70186
_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 0.00000 0.00000 0.56774 1.00000
  Ho1 Ho 0.66667 0.33333 0.43096 1.00000
  Ho2 Ho 0.66667 0.33333 0.06667 1.00000
  Ho3 Ho 0.00000 0.00000 0.93415 1.00000
  Ir1 Ir 0.33333 0.66667 0.49929 1.00000
  Ir2 Ir 0.33333 0.66667 0.99975 1.00000
  Ir3 Ir 0.50327 0.00655 0.75264 1.00000
  Ir4 Ir 0.50327 0.49673 0.75264 1.00000
  Ir5 Ir 0.99345 0.49673 0.75264 1.00000
  Ir6 Ir 0.16370 0.32740 0.24785 1.00000
  Ir7 Ir 0.16370 0.83630 0.24785 1.00000
  Ir8 Ir 0.67260 0.83630 0.24785 1.00000
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