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ErI3

Alexandria ALEX

Alex-ID: agm005488765 · Space group: P2_1/m (#11)

Basic Information

Formula
ErI3
Alex-ID
agm005488765
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.59
ų
Cell a
4.0244
Å
Cell b
9.4290
Å
Cell c
10.6629
Å
α angle
67.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErI3
Er
2.00 · 25.0%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.3285
eV/atom
Corrected total energy
-29.0549
eV
Raw total energy
-29.0549
eV

Electronic Structure

Indirect band gap
2.3654
eV
Direct band gap
2.3914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_34_spg176

Decomposition

ErI3

Computed at

2023-03-18 23:16:15.992389

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: agm005488765).

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 agm005488765
data_agm005488765
_cell_length_a     4.02438
_cell_length_b     9.42896
_cell_length_c     10.66285
_cell_angle_alpha  67.05411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.59478
_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 0.25000 0.60879 0.66996 1.00000
  Er2 Er 0.75000 0.39121 0.33004 1.00000
  I1 I 0.25000 0.17144 0.28273 1.00000
  I2 I 0.75000 0.68941 0.42928 1.00000
  I3 I 0.75000 0.82856 0.71727 1.00000
  I4 I 0.25000 0.31059 0.57072 1.00000
  I5 I 0.25000 0.61593 0.14176 1.00000
  I6 I 0.75000 0.38407 0.85824 1.00000
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