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Ho3Ag2Ir

Alexandria ALEX

Alex-ID: agm003418600 · Space group: Immm (#71)

Basic Information

Formula
Ho3Ag2Ir
Alex-ID
agm003418600
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
305.75
ų
Cell a
5.7561
Å
Cell b
8.0430
Å
Cell c
7.4769
Å
α angle
105.53
°
β angle
112.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ag2Ir
Ho
6.00 · 50.0%
Ag
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
-0.3702
eV/atom
Corrected total energy
-61.0407
eV
Raw total energy
-61.0407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
8.1053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Ho4Ag3Ir HoAg2 Ho5Ir3

Computed at

2022-02-22 20:45:37.769677

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: agm003418600).

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 agm003418600
data_agm003418600
_cell_length_a     5.75607
_cell_length_b     8.04301
_cell_length_c     7.47693
_cell_angle_alpha  105.52725
_cell_angle_beta   112.63893
_cell_angle_gamma  90.00000
_cell_volume       305.74789
_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 0.50087 0.25000 0.00000 1.00000
  Ho2 Ho 0.49913 0.75000 1.00000 1.00000
  Ho3 Ho 0.13703 0.06947 0.27928 1.00000
  Ho4 Ho 0.85775 0.43053 0.72072 1.00000
  Ho5 Ho 0.14225 0.56947 0.27928 1.00000
  Ho6 Ho 0.86297 0.93053 0.72072 1.00000
  Ag1 Ag 0.68586 0.59181 0.36610 1.00000
  Ag2 Ag 0.68025 0.09181 0.36610 1.00000
  Ag3 Ag 0.31975 0.90819 0.63390 1.00000
  Ag4 Ag 0.31414 0.40819 0.63390 1.00000
  Ir1 Ir 0.99906 0.75000 0.00000 1.00000
  Ir2 Ir 0.00094 0.25000 1.00000 1.00000
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