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Er6Te3Ru2Se

Alexandria ALEX

Alex-ID: agm033830007 · Space group: C2/m (#12)

Basic Information

Formula
Er6Te3Ru2Se
Alex-ID
agm033830007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.31
ų
Cell a
9.6350
Å
Cell b
9.6350
Å
Cell c
8.3643
Å
α angle
70.54
°
β angle
70.54
°
γ angle
25.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Te3Ru2Se
Er
6.00 · 50.0%
Te
3.00 · 25.0%
Ru
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.0670
eV/atom
Corrected total energy
-71.6481
eV
Raw total energy
-71.6481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1063
eV
DOS at Fermi level
4.0804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_163_spg12

Decomposition

Er5Te6 Er5(TeRu)2 ErRu2 Er2TeSe

Computed at

2024-09-25 04:05:43.323479

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: agm033830007).

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 agm033830007
data_agm033830007
_cell_length_a     9.63502
_cell_length_b     9.63502
_cell_length_c     8.36435
_cell_angle_alpha  70.54477
_cell_angle_beta   70.54477
_cell_angle_gamma  25.07307
_cell_volume       309.31042
_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 0.66139 0.66139 0.88777 1.00000
  Er2 Er 0.32207 0.32207 0.68910 1.00000
  Er3 Er 0.33861 0.33861 0.11223 1.00000
  Er4 Er 0.96843 0.96843 0.78531 1.00000
  Er5 Er 0.03157 0.03157 0.21469 1.00000
  Er6 Er 0.67793 0.67793 0.31090 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.15596 0.15596 0.61757 1.00000
  Te3 Te 0.84404 0.84404 0.38243 1.00000
  Ru1 Ru 0.19428 0.19428 0.07191 1.00000
  Ru2 Ru 0.80572 0.80572 0.92809 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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