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Er7BeI12

Alexandria ALEX

Alex-ID: agm005779302 · Space group: R-3 (#148)

Basic Information

Formula
Er7BeI12
Alex-ID
agm005779302
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
721.88
ų
Cell a
9.5929
Å
Cell b
9.5929
Å
Cell c
9.5929
Å
α angle
107.64
°
β angle
107.64
°
γ angle
107.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7BeI12
Er
7.00 · 35.0%
Be
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.1030
eV/atom
Corrected total energy
-76.3280
eV
Raw total energy
-76.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4208
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

ErBe13 Er ErI3

Computed at

2023-07-15 11:41:53.892694

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: agm005779302).

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 agm005779302
data_agm005779302
_cell_length_a     9.59286
_cell_length_b     9.59286
_cell_length_c     9.59287
_cell_angle_alpha  107.64364
_cell_angle_beta   107.64364
_cell_angle_gamma  107.64364
_cell_volume       721.87801
_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 0.96880 0.70008 0.89982 1.00000
  Er2 Er 0.29992 0.10018 0.03120 1.00000
  Er3 Er 0.10018 0.03120 0.29992 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Er5 Er 0.89982 0.96880 0.70008 1.00000
  Er6 Er 0.70008 0.89982 0.96880 1.00000
  Er7 Er 0.03120 0.29992 0.10018 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92367 0.31761 0.77331 1.00000
  I2 I 0.68239 0.22669 0.07633 1.00000
  I3 I 0.46931 0.15542 0.38979 1.00000
  I4 I 0.84458 0.61021 0.53069 1.00000
  I5 I 0.22669 0.07633 0.68239 1.00000
  I6 I 0.61021 0.53069 0.84458 1.00000
  I7 I 0.38979 0.46931 0.15542 1.00000
  I8 I 0.77331 0.92367 0.31761 1.00000
  I9 I 0.15542 0.38979 0.46931 1.00000
  I10 I 0.53069 0.84458 0.61021 1.00000
  I11 I 0.31761 0.77331 0.92367 1.00000
  I12 I 0.07633 0.68239 0.22669 1.00000
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