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Ac2InH

Alexandria ALEX

Alex-ID: agm005704150 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac2InH
Alex-ID
agm005704150
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
466.37
ų
Cell a
4.9755
Å
Cell b
8.3770
Å
Cell c
11.1891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2InH
Ac
8.00 · 50.0%
In
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.4116
eV/atom
Corrected total energy
-63.4913
eV
Raw total energy
-63.4913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
7.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7399_spg62

Decomposition

Ac3InH4 Ac5In3

Computed at

2023-07-10 20:00:02.069975

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: agm005704150).

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 agm005704150
data_agm005704150
_cell_length_a     4.97553
_cell_length_b     8.37704
_cell_length_c     11.18914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.36601
_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
  Ac1 Ac 0.75000 0.12965 0.58200 1.00000
  Ac2 Ac 0.25000 0.37035 0.08200 1.00000
  Ac3 Ac 0.25000 0.87035 0.41800 1.00000
  Ac4 Ac 0.75000 0.62965 0.91800 1.00000
  Ac5 Ac 0.75000 0.55061 0.32916 1.00000
  Ac6 Ac 0.25000 0.94939 0.82916 1.00000
  Ac7 Ac 0.25000 0.44939 0.67084 1.00000
  Ac8 Ac 0.75000 0.05061 0.17084 1.00000
  In1 In 0.75000 0.73399 0.62594 1.00000
  In2 In 0.25000 0.76601 0.12594 1.00000
  In3 In 0.25000 0.26601 0.37406 1.00000
  In4 In 0.75000 0.23399 0.87406 1.00000
  H1 H 0.75000 0.85950 0.34887 1.00000
  H2 H 0.25000 0.64050 0.84887 1.00000
  H3 H 0.25000 0.14050 0.65113 1.00000
  H4 H 0.75000 0.35950 0.15113 1.00000
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