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Y3InH

Alexandria ALEX

Alex-ID: agm003707488 · Space group: Cmce (#64)

Basic Information

Formula
Y3InH
Alex-ID
agm003707488
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
485.96
ų
Cell a
6.6461
Å
Cell b
8.7865
Å
Cell c
8.7866
Å
α angle
108.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3InH
Y
12.00 · 60.0%
In
4.00 · 20.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
-0.2918
eV/atom
Corrected total energy
-107.4305
eV
Raw total energy
-107.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.9680
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC3_1217_spg14

Decomposition

Y2In Y YH2

Computed at

2022-05-04 08:47:23.293252

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: agm003707488).

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 agm003707488
data_agm003707488
_cell_length_a     6.64605
_cell_length_b     8.78649
_cell_length_c     8.78655
_cell_angle_alpha  108.71858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.95546
_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 0.01077 0.25727 0.24260 1.00000
  Y2 Y 0.98923 0.74273 0.75740 1.00000
  Y3 Y 0.51077 0.24273 0.25740 1.00000
  Y4 Y 0.48923 0.75727 0.74260 1.00000
  Y5 Y 0.24997 0.64161 0.35852 1.00000
  Y6 Y 0.75003 0.35839 0.64148 1.00000
  Y7 Y 0.74997 0.85839 0.14148 1.00000
  Y8 Y 0.25003 0.14161 0.85852 1.00000
  Y9 Y 0.75271 0.95931 0.54048 1.00000
  Y10 Y 0.24729 0.04069 0.45952 1.00000
  Y11 Y 0.25271 0.54069 0.95952 1.00000
  Y12 Y 0.74729 0.45931 0.04048 1.00000
  In1 In 0.75007 0.58625 0.41367 1.00000
  In2 In 0.24993 0.41375 0.58633 1.00000
  In3 In 0.25007 0.91375 0.08633 1.00000
  In4 In 0.74993 0.08625 0.91367 1.00000
  H1 H 0.06913 0.41236 0.08762 1.00000
  H2 H 0.93087 0.58764 0.91238 1.00000
  H3 H 0.56913 0.08764 0.41238 1.00000
  H4 H 0.43087 0.91236 0.58762 1.00000
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