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Ho2UIr3

Alexandria ALEX

Alex-ID: agm018546296 · Space group: Cmmm (#65)

Basic Information

Formula
Ho2UIr3
Alex-ID
agm018546296
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.44
ų
Cell a
7.5712
Å
Cell b
7.5712
Å
Cell c
7.0124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2UIr3
Ho
4.00 · 33.3%
U
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.7024
eV/atom
Corrected total energy
-102.4850
eV
Raw total energy
-102.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.1068
Total magnetisation
2.8174
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

UIr Ho4Ir3 HoIr2

Computed at

2025-04-14 01:30:41

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: agm018546296).

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 agm018546296
data_agm018546296
_cell_length_a     7.57121
_cell_length_b     7.57121
_cell_length_c     7.01239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.08508
_cell_volume       241.43621
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.83451 0.16549 0.00000 1.00000
  Ho4 Ho 0.16549 0.83451 0.00000 1.00000
  U1 U 0.83505 0.16495 0.50000 1.00000
  U2 U 0.16495 0.83505 0.50000 1.00000
  Ir1 Ir 0.32692 0.67308 0.26659 1.00000
  Ir2 Ir 0.00000 0.00000 0.74215 1.00000
  Ir3 Ir 0.67308 0.32692 0.73341 1.00000
  Ir4 Ir 0.32692 0.67308 0.73341 1.00000
  Ir5 Ir 0.67308 0.32692 0.26659 1.00000
  Ir6 Ir 0.00000 0.00000 0.25785 1.00000
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