Navigation

HEAS Data Platform · Materials Science Database

ScH4I5

Alexandria ALEX

Alex-ID: agm007332971 · Space group: I4 (#79)

Basic Information

Formula
ScH4I5
Alex-ID
agm007332971
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
284.26
ų
Cell a
7.4577
Å
Cell b
7.4577
Å
Cell c
7.4577
Å
α angle
99.83
°
β angle
99.83
°
γ angle
131.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH4I5
Sc
1.00 · 10.0%
H
4.00 · 40.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-31.1490
eV
Raw total energy
-31.1490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
3.1244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_993_spg87

Decomposition

H6I I ScI3

Computed at

2024-04-22 08:27:51.503876

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: agm007332971).

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 agm007332971
data_agm007332971
_cell_length_a     7.45772
_cell_length_b     7.45772
_cell_length_c     7.45772
_cell_angle_alpha  99.83136
_cell_angle_beta   99.83136
_cell_angle_gamma  131.18576
_cell_volume       284.25811
_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
  Sc1 Sc 0.12124 0.12124 0.00000 1.00000
  H1 H 0.82970 0.38432 0.50872 1.00000
  H2 H 0.32098 0.82970 0.44538 1.00000
  H3 H 0.38432 0.87560 0.55462 1.00000
  H4 H 0.87560 0.32098 0.49128 1.00000
  I1 I 0.31430 0.88350 0.00009 1.00000
  I2 I 0.31421 0.31430 0.43080 1.00000
  I3 I 0.88350 0.88341 0.56920 1.00000
  I4 I 0.88341 0.31421 0.99991 1.00000
  I5 I 0.58303 0.58303 0.00000 1.00000
Get direct link