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Tb2Y6Er

Alexandria ALEX

Alex-ID: agm005602977 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Y6Er
Alex-ID
agm005602977
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
579.59
ų
Cell a
9.0578
Å
Cell b
9.5234
Å
Cell c
9.5234
Å
α angle
76.00
°
β angle
57.25
°
γ angle
57.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y6Er
Tb
4.00 · 22.2%
Y
12.00 · 66.7%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
0.0704
eV/atom
Corrected total energy
-103.9444
eV
Raw total energy
-103.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1986_spg15

Decomposition

Tb2Y7 Tb5Y Y5Er

Computed at

2023-07-13 08:09:26.901437

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: agm005602977).

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 agm005602977
data_agm005602977
_cell_length_a     9.05777
_cell_length_b     9.52338
_cell_length_c     9.52338
_cell_angle_alpha  75.99852
_cell_angle_beta   57.25000
_cell_angle_gamma  57.24999
_cell_volume       579.58502
_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 0.95057 0.71383 0.90801 1.00000
  Tb2 Tb 0.54943 0.09199 0.28617 1.00000
  Tb3 Tb 0.04943 0.28617 0.09199 1.00000
  Tb4 Tb 0.45057 0.90801 0.71383 1.00000
  Y1 Y 0.48528 0.51604 0.68887 1.00000
  Y2 Y 0.01472 0.31113 0.48396 1.00000
  Y3 Y 0.51472 0.48396 0.31113 1.00000
  Y4 Y 0.98528 0.68887 0.51604 1.00000
  Y5 Y 0.80423 0.11128 0.44167 1.00000
  Y6 Y 0.69577 0.55833 0.88872 1.00000
  Y7 Y 0.19577 0.88872 0.55833 1.00000
  Y8 Y 0.30423 0.44167 0.11128 1.00000
  Y9 Y 0.10318 0.83942 0.09988 1.00000
  Y10 Y 0.39682 0.90012 0.16058 1.00000
  Y11 Y 0.89682 0.16058 0.90012 1.00000
  Y12 Y 0.60318 0.09988 0.83942 1.00000
  Er1 Er 0.25000 0.32604 0.67396 1.00000
  Er2 Er 0.75000 0.67396 0.32604 1.00000
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