Navigation

HEAS Data Platform · Materials Science Database

ErHI3

Alexandria ALEX

Alex-ID: agm005754784 · Space group: P2/c (#13)

Basic Information

Formula
ErHI3
Alex-ID
agm005754784
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
886.03
ų
Cell a
7.9674
Å
Cell b
8.2889
Å
Cell c
13.9458
Å
α angle
74.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHI3
Er
4.00 · 20.0%
H
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-1.0933
eV/atom
Corrected total energy
-71.6775
eV
Raw total energy
-71.6775
eV

Electronic Structure

Indirect band gap
2.9412
eV
Direct band gap
2.9418
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6023_spg13

Decomposition

ErH2I3 ErI3

Computed at

2023-07-07 18:13:14.047709

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: agm005754784).

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 agm005754784
data_agm005754784
_cell_length_a     7.96742
_cell_length_b     8.28885
_cell_length_c     13.94578
_cell_angle_alpha  74.16180
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       886.02619
_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 0.74974 0.08538 0.91449 1.00000
  Er2 Er 0.25026 0.58538 0.41449 1.00000
  Er3 Er 0.74974 0.41462 0.58551 1.00000
  Er4 Er 0.25026 0.91462 0.08551 1.00000
  H1 H 0.23066 0.22016 0.73395 1.00000
  H2 H 0.23066 0.27984 0.76605 1.00000
  H3 H 0.76934 0.72016 0.23395 1.00000
  H4 H 0.76934 0.77984 0.26605 1.00000
  I1 I 0.95404 0.72471 0.51104 1.00000
  I2 I 0.04596 0.22471 0.01104 1.00000
  I3 I 0.25083 0.54723 0.20367 1.00000
  I4 I 0.45353 0.84077 0.92322 1.00000
  I5 I 0.74917 0.04723 0.70367 1.00000
  I6 I 0.04596 0.27529 0.48896 1.00000
  I7 I 0.45353 0.65923 0.57678 1.00000
  I8 I 0.25083 0.95277 0.29633 1.00000
  I9 I 0.54647 0.15923 0.07678 1.00000
  I10 I 0.74917 0.45277 0.79633 1.00000
  I11 I 0.95404 0.77529 0.98896 1.00000
  I12 I 0.54647 0.34077 0.42322 1.00000
Get direct link