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HEAS Data Platform · Materials Science Database

ErI3

Alexandria ALEX

Alex-ID: agm070900855 · Space group: I4_132 (#214)

Basic Information

Formula
ErI3
Alex-ID
agm070900855
Elements
2
Sites
16
Space group
I4_132 (#214)
Crystal system
cubic
Volume
945.53
ų
Cell a
10.7094
Å
Cell b
10.7094
Å
Cell c
10.7094
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErI3
Er
4.00 · 25.0%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.3869
eV/atom
Corrected total energy
-59.0440
eV
Raw total energy
-59.0440
eV

Electronic Structure

Indirect band gap
2.7620
eV
Direct band gap
2.8263
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5402_spg214

Decomposition

ErI3

Computed at

2024-12-31 08:06:02

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: agm070900855).

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 agm070900855
data_agm070900855
_cell_length_a     10.70943
_cell_length_b     10.70943
_cell_length_c     10.70943
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       945.53465
_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 0.75000 0.75000 0.75000 1.00000
  Er2 Er 0.50000 0.00000 0.75000 1.00000
  Er3 Er 0.00000 0.75000 0.50000 1.00000
  Er4 Er 0.75000 0.50000 0.00000 1.00000
  I1 I 0.25000 0.75557 0.74443 1.00000
  I2 I 0.51113 0.50557 0.75557 1.00000
  I3 I 0.98887 0.74443 0.99443 1.00000
  I4 I 0.25000 0.99443 0.50557 1.00000
  I5 I 0.74443 0.25000 0.75557 1.00000
  I6 I 0.75557 0.51113 0.50557 1.00000
  I7 I 0.99443 0.98887 0.74443 1.00000
  I8 I 0.50557 0.25000 0.99443 1.00000
  I9 I 0.75557 0.74443 0.25000 1.00000
  I10 I 0.50557 0.75557 0.51113 1.00000
  I11 I 0.74443 0.99443 0.98887 1.00000
  I12 I 0.99443 0.50557 0.25000 1.00000
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