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ErZn12

Alexandria ALEX

Alex-ID: agm003213331 · Space group: I4/mmm (#139)

Basic Information

Formula
ErZn12
Alex-ID
agm003213331
Elements
2
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.17
ų
Cell a
6.7543
Å
Cell b
6.7543
Å
Cell c
6.7543
Å
α angle
98.80
°
β angle
98.80
°
γ angle
133.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZn12
Er
1.00 · 7.7%
Zn
12.00 · 92.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.1570
eV/atom
Corrected total energy
-21.9430
eV
Raw total energy
-21.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB12_1_spg139

Decomposition

Er2Zn17 Zn

Computed at

2021-12-04 22:01:43.814802

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: agm003213331).

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 agm003213331
data_agm003213331
_cell_length_a     6.75432
_cell_length_b     6.75432
_cell_length_c     6.75432
_cell_angle_alpha  98.80025
_cell_angle_beta   98.80025
_cell_angle_gamma  133.94915
_cell_volume       204.17104
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.71703 0.50000 0.21703 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.00000 0.00000 0.50000 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
  Zn6 Zn 0.35228 0.00000 0.35228 1.00000
  Zn7 Zn 0.00000 0.64772 0.64772 1.00000
  Zn8 Zn 0.00000 0.35228 0.35228 1.00000
  Zn9 Zn 0.64772 0.00000 0.64772 1.00000
  Zn10 Zn 0.28297 0.50000 0.78297 1.00000
  Zn11 Zn 0.50000 0.71703 0.21703 1.00000
  Zn12 Zn 0.50000 0.28297 0.78297 1.00000
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