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ErH7I2

Alexandria ALEX

Alex-ID: agm006205697 · Space group: P1 (#1)

Basic Information

Formula
ErH7I2
Alex-ID
agm006205697
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.75
ų
Cell a
4.0757
Å
Cell b
5.8567
Å
Cell c
10.3657
Å
α angle
98.31
°
β angle
69.54
°
γ angle
130.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH7I2
H
7.00 · 70.0%
I
2.00 · 20.0%
Er
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-33.0722
eV
Raw total energy
-33.0722
eV

Electronic Structure

Indirect band gap
1.4918
eV
Direct band gap
1.5894
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1030_spg8

Decomposition

H9I ErH2I3 ErH3

Computed at

2024-02-01 10:19:40

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: agm006205697).

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 agm006205697
data_agm006205697
_cell_length_a     4.07568
_cell_length_b     5.85669
_cell_length_c     10.36574
_cell_angle_alpha  98.30603
_cell_angle_beta   69.54001
_cell_angle_gamma  130.62083
_cell_volume       174.75431
_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
  H1 H 0.96204 0.07370 0.49952 1.00000
  H2 H 0.75813 0.54673 0.59929 1.00000
  H3 H 0.21944 0.33321 0.96218 1.00000
  H4 H 0.10574 0.14247 0.42517 1.00000
  H5 H 0.05797 0.08249 0.20240 1.00000
  H6 H 0.82539 0.45029 0.20710 1.00000
  H7 H 0.79819 0.45847 0.54605 1.00000
  I1 I 0.39321 0.87689 0.81101 1.00000
  I2 I 0.44852 0.76842 0.19940 1.00000
  Er1 Er 0.66376 0.32472 0.01605 1.00000
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