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HoU2In9

Alexandria ALEX

Alex-ID: agm101986958 · Space group: P6/mmm (#191)

Basic Information

Formula
HoU2In9
Alex-ID
agm101986958
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
296.52
ų
Cell a
10.5989
Å
Cell b
10.5989
Å
Cell c
3.0482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoU2In9
Ho
1.00 · 8.3%
U
2.00 · 16.7%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-52.9339
eV
Raw total energy
-52.9339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.3545
Total magnetisation
5.9900
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

HoIn3 In U

Computed at

2025-05-19 19:05:44

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: agm101986958).

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 agm101986958
data_agm101986958
_cell_length_a     10.59894
_cell_length_b     10.59894
_cell_length_c     3.04822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01187
_cell_volume       296.51732
_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 0.12640 1.00000
  U1 U 0.33328 0.66672 0.12551 1.00000
  U2 U 0.66672 0.33328 0.12551 1.00000
  In1 In 0.16641 0.83359 0.62648 1.00000
  In2 In 0.50000 0.00000 0.62488 1.00000
  In3 In 0.50000 0.50000 0.62484 1.00000
  In4 In 0.66697 0.83349 0.62619 1.00000
  In5 In 0.83359 0.16641 0.62648 1.00000
  In6 In 0.83349 0.66697 0.62619 1.00000
  In7 In 0.33303 0.16651 0.62619 1.00000
  In8 In 0.00000 0.50000 0.62488 1.00000
  In9 In 0.16651 0.33303 0.62619 1.00000
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