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Y4In2H

Alexandria ALEX

Alex-ID: agm003446643 · Space group: P2_1/m (#11)

Basic Information

Formula
Y4In2H
Alex-ID
agm003446643
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
357.76
ų
Cell a
6.0725
Å
Cell b
6.7721
Å
Cell c
9.4399
Å
α angle
90.00
°
β angle
112.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4In2H
Y
8.00 · 57.1%
In
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.4486
eV/atom
Corrected total energy
-75.5429
eV
Raw total energy
-75.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2003
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C4_1015_spg11

Decomposition

Y2InH2 Y2In

Computed at

2022-02-17 17:53:55.554719

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: agm003446643).

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 agm003446643
data_agm003446643
_cell_length_a     6.07253
_cell_length_b     6.77209
_cell_length_c     9.43993
_cell_angle_alpha  90.00000
_cell_angle_beta   112.84198
_cell_angle_gamma  90.00000
_cell_volume       357.76127
_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 0.53703 0.49890 0.26768 1.00000
  Y2 Y 0.11033 0.75000 0.93184 1.00000
  Y3 Y 0.88967 0.25000 0.06816 1.00000
  Y4 Y 0.53703 0.00110 0.26768 1.00000
  Y5 Y 0.89851 0.25000 0.62658 1.00000
  Y6 Y 0.46297 0.99890 0.73232 1.00000
  Y7 Y 0.46297 0.50110 0.73232 1.00000
  Y8 Y 0.10149 0.75000 0.37342 1.00000
  In1 In 0.69389 0.75000 0.04191 1.00000
  In2 In 0.30611 0.25000 0.95809 1.00000
  In3 In 0.20918 0.25000 0.42071 1.00000
  In4 In 0.79082 0.75000 0.57929 1.00000
  H1 H 0.27688 0.75000 0.19994 1.00000
  H2 H 0.72312 0.25000 0.80006 1.00000
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