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Y3HoIn2

Alexandria ALEX

Alex-ID: agm005607923 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y3HoIn2
Alex-ID
agm005607923
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
342.49
ų
Cell a
5.1951
Å
Cell b
6.7279
Å
Cell c
9.7990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoIn2
Y
6.00 · 50.0%
Ho
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3743
eV/atom
Corrected total energy
-63.5058
eV
Raw total energy
-63.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
11.9235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_896_spg11

Decomposition

Ho2In Y2In

Computed at

2023-08-25 09:03:31.245483

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: agm005607923).

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 agm005607923
data_agm005607923
_cell_length_a     5.19506
_cell_length_b     6.72789
_cell_length_c     9.79902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.49331
_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
  Y1 Y 0.00000 0.46793 0.96357 1.00000
  Y2 Y 0.00000 0.96793 0.03643 1.00000
  Y3 Y 0.50000 0.68794 0.18140 1.00000
  Y4 Y 0.50000 0.18794 0.81860 1.00000
  Y5 Y 0.00000 0.31146 0.32081 1.00000
  Y6 Y 0.00000 0.81146 0.67919 1.00000
  Ho1 Ho 0.50000 0.53198 0.53657 1.00000
  Ho2 Ho 0.50000 0.03198 0.46343 1.00000
  In1 In 0.50000 0.71233 0.85714 1.00000
  In2 In 0.50000 0.21233 0.14286 1.00000
  In3 In 0.00000 0.28836 0.64313 1.00000
  In4 In 0.00000 0.78836 0.35687 1.00000
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