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Tb3ErTe3

Alexandria ALEX

Alex-ID: agm003549032 · Space group: R-3 (#148)

Basic Information

Formula
Tb3ErTe3
Alex-ID
agm003549032
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
412.05
ų
Cell a
8.9553
Å
Cell b
8.9553
Å
Cell c
7.8696
Å
α angle
55.32
°
β angle
55.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ErTe3
Tb
6.00 · 42.9%
Er
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-1.0060
eV/atom
Corrected total energy
-69.8533
eV
Raw total energy
-69.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4255
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

Er TbTe

Computed at

2022-04-04 11:20:50.001650

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: agm003549032).

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 agm003549032
data_agm003549032
_cell_length_a     8.95532
_cell_length_b     8.95532
_cell_length_c     7.86957
_cell_angle_alpha  55.32058
_cell_angle_beta   55.32058
_cell_angle_gamma  60.00000
_cell_volume       412.04967
_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
  Tb1 Tb 0.15611 0.66628 0.25523 1.00000
  Tb2 Tb 0.92239 0.15611 0.25523 1.00000
  Tb3 Tb 0.66628 0.92239 0.25523 1.00000
  Tb4 Tb 0.33372 0.07761 0.74477 1.00000
  Tb5 Tb 0.07761 0.84389 0.74477 1.00000
  Tb6 Tb 0.84389 0.33372 0.74477 1.00000
  Er1 Er 0.31245 0.31245 0.06264 1.00000
  Er2 Er 0.68755 0.68755 0.93736 1.00000
  Te1 Te 0.46504 0.67832 0.75605 1.00000
  Te2 Te 0.67832 0.10059 0.75605 1.00000
  Te3 Te 0.10059 0.46504 0.75605 1.00000
  Te4 Te 0.89941 0.53496 0.24395 1.00000
  Te5 Te 0.32168 0.89941 0.24395 1.00000
  Te6 Te 0.53496 0.32168 0.24395 1.00000
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