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Er8Zn2Te

Alexandria ALEX

Alex-ID: agm003535567 · Space group: C2/m (#12)

Basic Information

Formula
Er8Zn2Te
Alex-ID
agm003535567
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.57
ų
Cell a
5.5826
Å
Cell b
7.9494
Å
Cell c
7.9494
Å
α angle
115.08
°
β angle
99.02
°
γ angle
99.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Zn2Te
Er
8.00 · 72.7%
Zn
2.00 · 18.2%
Te
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-44.2511
eV
Raw total energy
-44.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.5151
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Er2Zn Er6ZnTe5 Er

Computed at

2022-03-18 16:51:37.939587

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: agm003535567).

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 agm003535567
data_agm003535567
_cell_length_a     5.58263
_cell_length_b     7.94936
_cell_length_c     7.94936
_cell_angle_alpha  115.07956
_cell_angle_beta   99.02269
_cell_angle_gamma  99.02269
_cell_volume       305.57469
_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 0.88931 0.91594 0.67223 1.00000
  Er2 Er 0.88931 0.67223 0.91594 1.00000
  Er3 Er 0.29671 0.60102 0.60102 1.00000
  Er4 Er 0.50000 0.76116 0.23884 1.00000
  Er5 Er 0.50000 0.23884 0.76116 1.00000
  Er6 Er 0.70329 0.39898 0.39898 1.00000
  Er7 Er 0.11069 0.32777 0.08406 1.00000
  Er8 Er 0.11069 0.08406 0.32777 1.00000
  Zn1 Zn 0.00000 0.30588 0.69412 1.00000
  Zn2 Zn 0.00000 0.69412 0.30588 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
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