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Tb4Dy(HoEr)2

Alexandria ALEX

Alex-ID: agm024111135 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Dy(HoEr)2
Alex-ID
agm024111135
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.80
ų
Cell a
9.4377
Å
Cell b
9.4377
Å
Cell c
9.4616
Å
α angle
64.64
°
β angle
115.36
°
γ angle
158.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy(HoEr)2
Tb
4.00 · 44.4%
Dy
1.00 · 11.1%
Ho
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-41.4161
eV
Raw total energy
-41.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_499_spg12

Decomposition

Tb4DyHo Tb2Dy(HoEr2)2 Tb2Ho

Computed at

2025-02-13 10:15:34

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: agm024111135).

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 agm024111135
data_agm024111135
_cell_length_a     9.43773
_cell_length_b     9.43773
_cell_length_c     9.46163
_cell_angle_alpha  64.64487
_cell_angle_beta   115.35513
_cell_angle_gamma  158.26909
_cell_volume       280.80182
_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 0.81470 0.18530 0.66691 1.00000
  Tb2 Tb 0.18530 0.81470 0.33309 1.00000
  Tb3 Tb 0.51857 0.48143 0.33424 1.00000
  Tb4 Tb 0.48143 0.51857 0.66576 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33302 0.66698 0.00062 1.00000
  Ho2 Ho 0.66698 0.33302 0.99938 1.00000
  Er1 Er 0.85171 0.14829 0.33239 1.00000
  Er2 Er 0.14829 0.85171 0.66761 1.00000
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