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AcH6I

Alexandria ALEX

Alex-ID: agm103110312 · Space group: P1 (#1)

Basic Information

Formula
AcH6I
Alex-ID
agm103110312
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.14
ų
Cell a
4.6204
Å
Cell b
6.3301
Å
Cell c
4.8493
Å
α angle
74.92
°
β angle
102.62
°
γ angle
108.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH6I
Ac
1.00 · 12.5%
H
6.00 · 75.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.4274
eV/atom
Corrected total energy
-28.5158
eV
Raw total energy
-28.5158
eV

Electronic Structure

Indirect band gap
3.0149
eV
Direct band gap
3.3219
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_445_spg12

Decomposition

AcH2I H2

Computed at

2025-06-27 10:54:59

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: agm103110312).

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 agm103110312
data_agm103110312
_cell_length_a     4.62037
_cell_length_b     6.33011
_cell_length_c     4.84932
_cell_angle_alpha  74.92431
_cell_angle_beta   102.62322
_cell_angle_gamma  108.92434
_cell_volume       128.14101
_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 0.58440 0.38620 0.09167 1.00000
  H1 H 0.07477 0.37863 0.49619 1.00000
  H2 H 0.94248 0.36289 0.58229 1.00000
  H3 H 0.12462 0.50603 0.04181 1.00000
  H4 H 0.48147 0.71767 0.62345 1.00000
  H5 H 0.35817 0.70292 0.71533 1.00000
  H6 H 0.52543 0.33467 0.59361 1.00000
  I1 I 0.90866 0.94433 0.18898 1.00000
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