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Er7CuI12

Alexandria ALEX

Alex-ID: agm005806540 · Space group: R-3 (#148)

Basic Information

Formula
Er7CuI12
Alex-ID
agm005806540
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
729.90
ų
Cell a
9.6298
Å
Cell b
9.6298
Å
Cell c
9.6298
Å
α angle
107.66
°
β angle
107.66
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7CuI12
Er
7.00 · 35.0%
Cu
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-1.1120
eV/atom
Corrected total energy
-76.9410
eV
Raw total energy
-76.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0778
eV
DOS at Fermi level
9.1718
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Er ErCu ErI3

Computed at

2023-07-15 18:49:03.685149

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: agm005806540).

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 agm005806540
data_agm005806540
_cell_length_a     9.62976
_cell_length_b     9.62976
_cell_length_c     9.62976
_cell_angle_alpha  107.65926
_cell_angle_beta   107.65927
_cell_angle_gamma  107.65927
_cell_volume       729.90211
_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 0.96569 0.69646 0.89654 1.00000
  Er2 Er 0.30354 0.10346 0.03431 1.00000
  Er3 Er 0.10346 0.03431 0.30354 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Er5 Er 0.89654 0.96569 0.69646 1.00000
  Er6 Er 0.69646 0.89654 0.96569 1.00000
  Er7 Er 0.03431 0.30354 0.10346 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92435 0.31938 0.77521 1.00000
  I2 I 0.68062 0.22479 0.07565 1.00000
  I3 I 0.47208 0.15668 0.39233 1.00000
  I4 I 0.84332 0.60767 0.52792 1.00000
  I5 I 0.22479 0.07565 0.68062 1.00000
  I6 I 0.60767 0.52792 0.84332 1.00000
  I7 I 0.39233 0.47208 0.15668 1.00000
  I8 I 0.77521 0.92435 0.31938 1.00000
  I9 I 0.15668 0.39233 0.47208 1.00000
  I10 I 0.52792 0.84332 0.60767 1.00000
  I11 I 0.31938 0.77521 0.92435 1.00000
  I12 I 0.07565 0.68062 0.22479 1.00000
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