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Nd2HoIr3

Alexandria ALEX

Alex-ID: agm013665656 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2HoIr3
Alex-ID
agm013665656
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.83
ų
Cell a
7.9888
Å
Cell b
7.9888
Å
Cell c
6.7388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoIr3
Nd
4.00 · 33.3%
Ho
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.6186
eV/atom
Corrected total energy
-88.8355
eV
Raw total energy
-88.8355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.7485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Nd2Ho2Ir3 Nd5Ir3 HoIr2

Computed at

2025-04-14 04:10:39

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: agm013665656).

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 agm013665656
data_agm013665656
_cell_length_a     7.98878
_cell_length_b     7.98878
_cell_length_c     6.73883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16534
_cell_volume       257.83386
_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 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33340 0.66660 0.50000 1.00000
  Nd4 Nd 0.66660 0.33340 0.50000 1.00000
  Ho1 Ho 0.33256 0.66744 0.00000 1.00000
  Ho2 Ho 0.66744 0.33256 0.00000 1.00000
  Ir1 Ir 0.82970 0.17030 0.76053 1.00000
  Ir2 Ir 0.50000 0.50000 0.24430 1.00000
  Ir3 Ir 0.17030 0.82970 0.23947 1.00000
  Ir4 Ir 0.82970 0.17030 0.23947 1.00000
  Ir5 Ir 0.17030 0.82970 0.76053 1.00000
  Ir6 Ir 0.50000 0.50000 0.75570 1.00000
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