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Er3FeI3

Alexandria ALEX

Alex-ID: agm046727062 · Space group: P2_1/m (#11)

Basic Information

Formula
Er3FeI3
Alex-ID
agm046727062
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
444.38
ų
Cell a
4.1007
Å
Cell b
8.7593
Å
Cell c
12.4011
Å
α angle
93.95
°
β angle
89.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3FeI3
Er
6.00 · 42.9%
Fe
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.8336
eV/atom
Corrected total energy
-65.2737
eV
Raw total energy
-65.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.0618
Total magnetisation
0.4098
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Er2Fe2I Er20Fe5I24 Er

Computed at

2024-12-05 04:04:54

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: agm046727062).

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 agm046727062
data_agm046727062
_cell_length_a     4.10071
_cell_length_b     8.75929
_cell_length_c     12.40107
_cell_angle_alpha  93.94615
_cell_angle_beta   89.98351
_cell_angle_gamma  90.02443
_cell_volume       444.38174
_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 0.24966 0.75748 0.40271 1.00000
  Er2 Er 0.75034 0.24252 0.59729 1.00000
  Er3 Er 0.24955 0.14244 0.37416 1.00000
  Er4 Er 0.75045 0.85756 0.62584 1.00000
  Er5 Er 0.25049 0.08975 0.79923 1.00000
  Er6 Er 0.74951 0.91025 0.20077 1.00000
  Fe1 Fe 0.25071 0.03772 0.57648 1.00000
  Fe2 Fe 0.74929 0.96228 0.42352 1.00000
  I1 I 0.25016 0.56796 0.63225 1.00000
  I2 I 0.74984 0.43204 0.36775 1.00000
  I3 I 0.25006 0.14395 0.11378 1.00000
  I4 I 0.74994 0.85605 0.88622 1.00000
  I5 I 0.24932 0.65522 0.14325 1.00000
  I6 I 0.75068 0.34478 0.85675 1.00000
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