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ErH5I3

Alexandria ALEX

Alex-ID: agm072212802 · Space group: P1 (#1)

Basic Information

Formula
ErH5I3
Alex-ID
agm072212802
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.69
ų
Cell a
4.3302
Å
Cell b
6.1714
Å
Cell c
8.9774
Å
α angle
83.57
°
β angle
102.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH5I3
Er
1.00 · 11.1%
H
5.00 · 55.6%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.4593
eV/atom
Corrected total energy
-29.5457
eV
Raw total energy
-29.5457
eV

Electronic Structure

Indirect band gap
0.2266
eV
Direct band gap
0.7892
eV
DOS at Fermi level
1.4452
Total magnetisation
0.9936
μB

Additional Information

Prototype ID

AB3C5_1180_spg1

Decomposition

H9I ErH2I3 ErH3

Computed at

2024-09-24 12:59:09.539692

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: agm072212802).

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 agm072212802
data_agm072212802
_cell_length_a     4.33020
_cell_length_b     6.17143
_cell_length_c     8.97743
_cell_angle_alpha  83.56606
_cell_angle_beta   102.48769
_cell_angle_gamma  90.00222
_cell_volume       232.68524
_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
  Er1 Er 0.08948 0.93867 0.34219 1.00000
  H1 H 0.01602 0.70601 0.18554 1.00000
  H2 H 0.60737 0.42525 0.79804 1.00000
  H3 H 0.14349 0.54716 0.89671 1.00000
  H4 H 0.21794 0.63352 0.94466 1.00000
  H5 H 0.63937 0.33312 0.75493 1.00000
  I1 I 0.48372 0.04577 0.10655 1.00000
  I2 I 0.10417 0.44595 0.38598 1.00000
  I3 I 0.69844 0.92454 0.58539 1.00000
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