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Ho3(B3Ir4)2

Alexandria ALEX

Alex-ID: agm008198219 · Space group: Fmmm (#69)

Basic Information

Formula
Ho3(B3Ir4)2
Alex-ID
agm008198219
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
233.35
ų
Cell a
9.9951
Å
Cell b
9.1696
Å
Cell c
5.5696
Å
α angle
81.44
°
β angle
65.12
°
γ angle
33.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(B3Ir4)2
Ho
3.00 · 17.6%
B
6.00 · 35.3%
Ir
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7224
eV/atom
Corrected total energy
-136.9693
eV
Raw total energy
-136.9693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

Ho3(B3Ir4)2

Computed at

2025-03-02 06:51:52

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: agm008198219).

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 agm008198219
data_agm008198219
_cell_length_a     9.99511
_cell_length_b     9.16958
_cell_length_c     5.56965
_cell_angle_alpha  81.44195
_cell_angle_beta   65.12016
_cell_angle_gamma  33.43789
_cell_volume       233.35491
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.82041 0.82041 0.17959 1.00000
  Ho3 Ho 0.17959 0.17959 0.82041 1.00000
  B1 B 0.17577 0.47391 0.52609 1.00000
  B2 B 0.82423 0.52609 0.47391 1.00000
  B3 B 0.52609 0.82423 0.17577 1.00000
  B4 B 0.32807 0.67193 0.32807 1.00000
  B5 B 0.47391 0.17577 0.82423 1.00000
  B6 B 0.67193 0.32807 0.67193 1.00000
  Ir1 Ir 0.58561 0.58561 0.41439 1.00000
  Ir2 Ir 0.91301 0.91301 0.58699 1.00000
  Ir3 Ir 0.41301 0.41301 0.08699 1.00000
  Ir4 Ir 0.58699 0.58699 0.91301 1.00000
  Ir5 Ir 0.41439 0.41439 0.58561 1.00000
  Ir6 Ir 0.25000 0.25000 0.25000 1.00000
  Ir7 Ir 0.08699 0.08699 0.41301 1.00000
  Ir8 Ir 0.75000 0.75000 0.75000 1.00000
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