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Tb2YEr6

Alexandria ALEX

Alex-ID: agm005602985 · Space group: C2/m (#12)

Basic Information

Formula
Tb2YEr6
Alex-ID
agm005602985
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.78
ų
Cell a
3.5291
Å
Cell b
8.6265
Å
Cell c
12.7004
Å
α angle
132.77
°
β angle
82.02
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YEr6
Tb
2.00 · 22.2%
Y
1.00 · 11.1%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-42.9090
eV
Raw total energy
-42.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5599
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_1803_spg12

Decomposition

Tb5Er4 Tb3(YEr2)2 YEr5

Computed at

2023-07-10 17:34:59.358284

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: agm005602985).

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 agm005602985
data_agm005602985
_cell_length_a     3.52915
_cell_length_b     8.62652
_cell_length_c     12.70035
_cell_angle_alpha  132.76924
_cell_angle_beta   82.01815
_cell_angle_gamma  90.07126
_cell_volume       278.77820
_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 0.44467 0.77741 0.11201 1.00000
  Tb2 Tb 0.55533 0.22259 0.88799 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.88797 0.55675 0.22414 1.00000
  Er2 Er 0.11203 0.44325 0.77586 1.00000
  Er3 Er 0.66725 0.66507 0.66488 1.00000
  Er4 Er 0.77785 0.11185 0.44491 1.00000
  Er5 Er 0.22215 0.88815 0.55509 1.00000
  Er6 Er 0.33275 0.33493 0.33512 1.00000
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