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Er6ReTe2

Alexandria ALEX

Alex-ID: agm002244397 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Er6ReTe2
Alex-ID
agm002244397
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
240.08
ų
Cell a
4.1208
Å
Cell b
8.2020
Å
Cell c
8.2020
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ReTe2
Re
1.00 · 11.1%
Te
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6266
eV/atom
Corrected total energy
-51.7482
eV
Raw total energy
-51.7482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Er6ReTe2

Computed at

2018-07-08 23:33:06

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: agm002244397).

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 agm002244397
data_agm002244397
_cell_length_a     4.12077
_cell_length_b     8.20204
_cell_length_c     8.20204
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.07864
_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
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.66667 0.33333 1.00000
  Te2 Te 0.00000 0.33333 0.66667 1.00000
  Er1 Er 0.00000 0.76193 0.76193 1.00000
  Er2 Er 0.00000 0.23807 1.00000 1.00000
  Er3 Er 0.00000 1.00000 0.23807 1.00000
  Er4 Er 0.50000 0.38601 0.38601 1.00000
  Er5 Er 0.50000 0.61399 0.00000 1.00000
  Er6 Er 0.50000 0.00000 0.61399 1.00000
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