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Ac3H2I3

Alexandria ALEX

Alex-ID: agm006358086 · Space group: C2/m (#12)

Basic Information

Formula
Ac3H2I3
Alex-ID
agm006358086
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.31
ų
Cell a
6.0459
Å
Cell b
6.0459
Å
Cell c
11.2653
Å
α angle
102.88
°
β angle
102.88
°
γ angle
41.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3H2I3
Ac
3.00 · 37.5%
H
2.00 · 25.0%
I
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3035
eV/atom
Formation energy
-0.7651
eV/atom
Corrected total energy
-29.5758
eV
Raw total energy
-29.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.3652
Total magnetisation
0.3517
μB

Additional Information

Prototype ID

A2B3C3_172_spg166

Decomposition

AcHI2 Ac AcH2

Computed at

2024-02-23 22:06:36

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: agm006358086).

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 agm006358086
data_agm006358086
_cell_length_a     6.04587
_cell_length_b     6.04587
_cell_length_c     11.26530
_cell_angle_alpha  102.88060
_cell_angle_beta   102.88060
_cell_angle_gamma  41.17651
_cell_volume       263.30624
_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 0.83051 0.83051 0.64704 1.00000
  Ac2 Ac 0.16949 0.16949 0.35296 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76309 0.76309 0.41936 1.00000
  H2 H 0.23691 0.23691 0.58064 1.00000
  I1 I 0.32821 0.32821 0.14182 1.00000
  I2 I 0.50000 0.50000 0.50000 1.00000
  I3 I 0.67179 0.67179 0.85818 1.00000
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