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ErThTe6

Alexandria ALEX

Alex-ID: agm005816331 · Space group: Amm2 (#38)

Basic Information

Formula
ErThTe6
Alex-ID
agm005816331
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
259.34
ų
Cell a
4.4262
Å
Cell b
4.4281
Å
Cell c
13.4157
Å
α angle
90.00
°
β angle
99.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErThTe6
Er
1.00 · 12.5%
Th
1.00 · 12.5%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.9216
eV/atom
Corrected total energy
-38.2079
eV
Raw total energy
-38.2079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_96_spg38

Decomposition

ThTe3 ErTe3

Computed at

2023-07-25 05:31:42.253986

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: agm005816331).

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 agm005816331
data_agm005816331
_cell_length_a     4.42620
_cell_length_b     4.42806
_cell_length_c     13.41572
_cell_angle_alpha  90.00000
_cell_angle_beta   99.49509
_cell_angle_gamma  90.00000
_cell_volume       259.33858
_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 0.83126 0.00000 0.66252 1.00000
  Th1 Th 0.17039 0.50000 0.34079 1.00000
  Te1 Te 0.57875 0.50000 0.15750 1.00000
  Te2 Te 0.41947 0.00000 0.83894 1.00000
  Te3 Te 0.29317 0.50000 0.58635 1.00000
  Te4 Te 0.70863 0.00000 0.41726 1.00000
  Te5 Te 0.91956 0.50000 0.83913 1.00000
  Te6 Te 0.07876 0.00000 0.15752 1.00000
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