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TbEr6

Alexandria ALEX

Alex-ID: agm014448727 · Space group: R3m (#160)

Basic Information

Formula
TbEr6
Alex-ID
agm014448727
Elements
2
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
216.09
ų
Cell a
19.4420
Å
Cell b
19.4420
Å
Cell c
19.4420
Å
α angle
10.60
°
β angle
10.60
°
γ angle
10.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr6
Tb
1.00 · 14.3%
Er
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-31.8985
eV
Raw total energy
-31.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.5178
Total magnetisation
0.0240
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

TbEr8 TbEr2

Computed at

2025-01-07 04:56:26

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: agm014448727).

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 agm014448727
data_agm014448727
_cell_length_a     19.44202
_cell_length_b     19.44202
_cell_length_c     19.44202
_cell_angle_alpha  10.60287
_cell_angle_beta   10.60287
_cell_angle_gamma  10.60287
_cell_volume       216.08791
_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 0.19053 0.19053 0.19053 1.00000
  Er1 Er 0.09529 0.09529 0.09529 1.00000
  Er2 Er 0.57160 0.57160 0.57160 1.00000
  Er3 Er 0.00097 0.00097 0.00097 1.00000
  Er4 Er 0.47594 0.47594 0.47594 1.00000
  Er5 Er 0.38136 0.38136 0.38136 1.00000
  Er6 Er 0.28624 0.28624 0.28624 1.00000
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