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In4H12W

Alexandria ALEX

Alex-ID: agm075898596 · Space group: I4mm (#107)

Basic Information

Formula
In4H12W
Alex-ID
agm075898596
Elements
3
Sites
17
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
267.37
ų
Cell a
8.1672
Å
Cell b
8.1672
Å
Cell c
8.1672
Å
α angle
135.11
°
β angle
135.11
°
γ angle
65.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4H12W
In
4.00 · 23.5%
H
12.00 · 70.6%
W
1.00 · 5.9%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
0.2671
eV/atom
Corrected total energy
-58.3687
eV
Raw total energy
-58.3687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1171
eV
DOS at Fermi level
2.9235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_98_spg139

Decomposition

InH10 InH2 W

Computed at

2025-06-13 11:53:03

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: agm075898596).

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 agm075898596
data_agm075898596
_cell_length_a     8.16719
_cell_length_b     8.16719
_cell_length_c     8.16719
_cell_angle_alpha  135.10863
_cell_angle_beta   135.10863
_cell_angle_gamma  65.36145
_cell_volume       267.37443
_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
  In1 In 0.98445 0.98445 0.51058 1.00000
  In2 In 0.47387 0.47387 0.48942 1.00000
  In3 In 0.47387 0.98445 1.00000 1.00000
  In4 In 0.98445 0.47387 1.00000 1.00000
  H1 H 0.19297 0.95126 0.24171 1.00000
  H2 H 0.70955 0.95126 0.75829 1.00000
  H3 H 0.35683 0.10653 0.25029 1.00000
  H4 H 0.85624 0.10653 0.74971 1.00000
  H5 H 0.95126 0.19297 0.24171 1.00000
  H6 H 0.10653 0.35683 0.25029 1.00000
  H7 H 0.95126 0.70955 0.75829 1.00000
  H8 H 0.10653 0.85624 0.74971 1.00000
  H9 H 0.12586 0.12586 0.33930 1.00000
  H10 H 0.12586 0.78657 1.00000 1.00000
  H11 H 0.78657 0.12586 1.00000 1.00000
  H12 H 0.78657 0.78657 0.66070 1.00000
  W1 W 0.02938 0.02938 0.00000 1.00000
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