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Ho2InNi2H

Alexandria ALEX

Alex-ID: agm073029009 · Space group: Amm2 (#38)

Basic Information

Formula
Ho2InNi2H
Alex-ID
agm073029009
Elements
4
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
103.14
ų
Cell a
7.3728
Å
Cell b
7.3728
Å
Cell c
3.5569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2InNi2H
Ho
2.00 · 33.3%
In
1.00 · 16.7%
Ni
2.00 · 33.3%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.5274
eV/atom
Corrected total energy
-29.8989
eV
Raw total energy
-29.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0851
eV
DOS at Fermi level
2.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_870_spg2

Decomposition

HoInNi2 Ho2InNi2 HoH2

Computed at

2024-10-29 02:04:49

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: agm073029009).

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 agm073029009
data_agm073029009
_cell_length_a     7.37284
_cell_length_b     7.37284
_cell_length_c     3.55686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.76036
_cell_volume       103.14282
_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 0.63933 0.36067 0.50000 1.00000
  Ho2 Ho 0.36047 0.63953 0.50000 1.00000
  In1 In 0.00039 0.99961 0.00000 1.00000
  Ni1 Ni 0.80149 0.19851 0.00000 1.00000
  Ni2 Ni 0.19269 0.80731 0.00000 1.00000
  H1 H 0.80028 0.19972 0.50000 1.00000
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