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Er2Zn6In

Alexandria ALEX

Alex-ID: agm005666241 · Space group: P-3m1 (#164)

Basic Information

Formula
Er2Zn6In
Alex-ID
agm005666241
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
170.02
ų
Cell a
5.8624
Å
Cell b
5.7845
Å
Cell c
5.7887
Å
α angle
119.99
°
β angle
89.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn6In
Er
2.00 · 22.2%
Zn
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.2646
eV/atom
Corrected total energy
-21.9463
eV
Raw total energy
-21.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Er13Zn58 ErZn3 ErIn3

Computed at

2023-07-12 23:54:58.829610

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: agm005666241).

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 agm005666241
data_agm005666241
_cell_length_a     5.86236
_cell_length_b     5.78451
_cell_length_c     5.78865
_cell_angle_alpha  119.98592
_cell_angle_beta   89.96903
_cell_angle_gamma  89.99357
_cell_volume       170.02322
_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 0.85293 0.66669 0.33337 1.00000
  Er2 Er 0.14707 0.33331 0.66663 1.00000
  Zn1 Zn 0.34635 0.36627 0.18309 1.00000
  Zn2 Zn 0.34650 0.81671 0.63344 1.00000
  Zn3 Zn 0.34637 0.81680 0.18311 1.00000
  Zn4 Zn 0.65365 0.63373 0.81691 1.00000
  Zn5 Zn 0.65350 0.18329 0.36656 1.00000
  Zn6 Zn 0.65363 0.18320 0.81689 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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