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Ac(HI2)2

Alexandria ALEX

Alex-ID: agm005997476 · Space group: Cmmm (#65)

Basic Information

Formula
Ac(HI2)2
Alex-ID
agm005997476
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.04
ų
Cell a
6.3193
Å
Cell b
5.1225
Å
Cell c
8.4022
Å
α angle
107.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(HI2)2
Ac
1.00 · 14.3%
H
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4157
eV/atom
Formation energy
-0.5150
eV/atom
Corrected total energy
-20.3936
eV
Raw total energy
-20.3936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4286
eV
DOS at Fermi level
0.8140
Total magnetisation
0.9469
μB

Additional Information

Prototype ID

AB2C4_1840_spg65

Decomposition

H6I I AcI3

Computed at

2023-07-10 06:51:15.852097

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: agm005997476).

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 agm005997476
data_agm005997476
_cell_length_a     6.31926
_cell_length_b     5.12246
_cell_length_c     8.40219
_cell_angle_alpha  107.74786
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       259.03587
_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 0.00000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.28104 0.56208 1.00000
  H2 H 0.50000 0.71896 0.43792 1.00000
  I1 I 0.50000 0.60656 0.21311 1.00000
  I2 I 0.00000 0.86822 0.73643 1.00000
  I3 I 0.50000 0.39344 0.78689 1.00000
  I4 I 1.00000 0.13178 0.26357 1.00000
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