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Ho2Ge5Ir3

Alexandria ALEX

Alex-ID: agm003345643 · Space group: Ibam (#72)

Basic Information

Formula
Ho2Ge5Ir3
Alex-ID
agm003345643
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
364.63
ų
Cell a
5.9864
Å
Cell b
8.3897
Å
Cell c
8.3897
Å
α angle
76.09
°
β angle
69.10
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ge5Ir3
Ho
4.00 · 20.0%
Ge
10.00 · 50.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.7008
eV/atom
Corrected total energy
-131.6690
eV
Raw total energy
-131.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
9.5391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Ho4Ge6Ir7 HoGe7Ir3 HoGe2Ir

Computed at

2022-01-30 16:23:57.753934

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: agm003345643).

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 agm003345643
data_agm003345643
_cell_length_a     5.98639
_cell_length_b     8.38969
_cell_length_c     8.38969
_cell_angle_alpha  76.08708
_cell_angle_beta   69.09799
_cell_angle_gamma  69.09799
_cell_volume       364.62600
_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
  Ho1 Ho 0.13538 0.58865 0.14059 1.00000
  Ho2 Ho 0.63538 0.14059 0.58865 1.00000
  Ho3 Ho 0.86462 0.41135 0.85941 1.00000
  Ho4 Ho 0.36462 0.85941 0.41135 1.00000
  Ge1 Ge 0.40269 0.26034 0.93428 1.00000
  Ge2 Ge 0.90269 0.93428 0.26034 1.00000
  Ge3 Ge 0.59731 0.73966 0.06572 1.00000
  Ge4 Ge 0.09731 0.06572 0.73966 1.00000
  Ge5 Ge 0.47229 0.77771 0.77771 1.00000
  Ge6 Ge 0.52771 0.22229 0.22229 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.02771 0.22229 0.22229 1.00000
  Ge10 Ge 0.97229 0.77771 0.77771 1.00000
  Ir1 Ir 0.35729 0.53064 0.75478 1.00000
  Ir2 Ir 0.85729 0.75478 0.53064 1.00000
  Ir3 Ir 0.64271 0.46936 0.24522 1.00000
  Ir4 Ir 0.14271 0.24522 0.46936 1.00000
  Ir5 Ir 0.25000 0.00000 0.00000 1.00000
  Ir6 Ir 0.75000 0.00000 0.00000 1.00000
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