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Tb2Y4Er5

Alexandria ALEX

Alex-ID: agm005641489 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y4Er5
Alex-ID
agm005641489
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.38
ų
Cell a
3.6445
Å
Cell b
9.8583
Å
Cell c
12.6187
Å
α angle
123.69
°
β angle
81.72
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y4Er5
Tb
2.00 · 18.2%
Y
4.00 · 36.4%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-57.3347
eV
Raw total energy
-57.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8859
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2023-06-22 21:31:20.402337

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: agm005641489).

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 agm005641489
data_agm005641489
_cell_length_a     3.64451
_cell_length_b     9.85831
_cell_length_c     12.61872
_cell_angle_alpha  123.69053
_cell_angle_beta   81.72044
_cell_angle_gamma  111.70509
_cell_volume       349.38440
_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 0.89043 0.27460 0.76886 1.00000
  Tb2 Tb 0.10957 0.72540 0.23114 1.00000
  Y1 Y 0.75400 0.42545 0.34259 1.00000
  Y2 Y 0.32581 0.35337 0.05495 1.00000
  Y3 Y 0.24600 0.57455 0.65741 1.00000
  Y4 Y 0.67419 0.64663 0.94505 1.00000
  Er1 Er 0.92199 0.03958 0.23583 1.00000
  Er2 Er 0.07801 0.96042 0.76417 1.00000
  Er3 Er 0.57907 0.82939 0.49962 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.42093 0.17061 0.50038 1.00000
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