Navigation

HEAS Data Platform · Materials Science Database

EuHIO

Alexandria ALEX

Alex-ID: agm002280698 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
EuHIO
Alex-ID
agm002280698
Elements
4
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
179.18
ų
Cell a
4.2378
Å
Cell b
4.2378
Å
Cell c
11.5204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuHIO
Eu
2.00 · 25.0%
I
2.00 · 25.0%
O
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9909
eV/atom
Corrected total energy
-55.9720
eV
Raw total energy
-54.5674
eV

Electronic Structure

Indirect band gap
0.6688
eV
Direct band gap
0.7576
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABCD_4_spg186

Decomposition

EuHIO

Computed at

2018-12-21 11:36:20

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: agm002280698).

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 agm002280698
data_agm002280698
_cell_length_a     4.23784
_cell_length_b     4.23784
_cell_length_c     11.52038
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.17868
_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
  Eu1 Eu 0.33333 0.66667 0.48467 1.00000
  Eu2 Eu 0.66667 0.33333 0.98467 1.00000
  I1 I 0.33333 0.66667 0.18496 1.00000
  I2 I 0.66667 0.33333 0.68496 1.00000
  O1 O 0.00000 0.00000 0.43188 1.00000
  O2 O 0.00000 0.00000 0.93188 1.00000
  H1 H 0.00000 0.00000 0.34669 1.00000
  H2 H 0.00000 0.00000 0.84669 1.00000
Get direct link