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Ac(InH2)3

Alexandria ALEX

Alex-ID: agm073028599 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ac(InH2)3
Alex-ID
agm073028599
Elements
3
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
322.69
ų
Cell a
6.7734
Å
Cell b
6.7734
Å
Cell c
8.1215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(InH2)3
Ac
2.00 · 10.0%
In
6.00 · 30.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3671
eV/atom
Formation energy
0.0954
eV/atom
Corrected total energy
-61.8042
eV
Raw total energy
-61.8042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1799
eV
DOS at Fermi level
3.9501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2752_spg194

Decomposition

InH2 AcH3 In

Computed at

2024-10-28 23:53:32

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: agm073028599).

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 agm073028599
data_agm073028599
_cell_length_a     6.77338
_cell_length_b     6.77338
_cell_length_c     8.12152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       322.68520
_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 0.33333 0.66667 0.25000 1.00000
  Ac2 Ac 0.66667 0.33333 0.75000 1.00000
  In1 In 0.16972 0.33944 0.75000 1.00000
  In2 In 0.83028 0.66056 0.25000 1.00000
  In3 In 0.83028 0.16972 0.25000 1.00000
  In4 In 0.16972 0.83028 0.75000 1.00000
  In5 In 0.66056 0.83028 0.75000 1.00000
  In6 In 0.33944 0.16972 0.25000 1.00000
  H1 H 0.14875 0.29750 0.10963 1.00000
  H2 H 0.85125 0.70250 0.89037 1.00000
  H3 H 0.85125 0.14875 0.60963 1.00000
  H4 H 0.14875 0.85125 0.39037 1.00000
  H5 H 0.70250 0.85125 0.10963 1.00000
  H6 H 0.29750 0.14875 0.89037 1.00000
  H7 H 0.85125 0.70250 0.60963 1.00000
  H8 H 0.14875 0.29750 0.39037 1.00000
  H9 H 0.14875 0.85125 0.10963 1.00000
  H10 H 0.85125 0.14875 0.89037 1.00000
  H11 H 0.29750 0.14875 0.60963 1.00000
  H12 H 0.70250 0.85125 0.39037 1.00000
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