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Tb2Ho4Er

Alexandria ALEX

Alex-ID: agm017102665 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho4Er
Alex-ID
agm017102665
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.47
ų
Cell a
3.5164
Å
Cell b
7.8904
Å
Cell c
8.6345
Å
α angle
111.47
°
β angle
89.93
°
γ angle
102.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho4Er
Tb
2.00 · 28.6%
Ho
4.00 · 57.1%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-32.0016
eV
Raw total energy
-32.0016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1111_spg12

Decomposition

Tb2Ho7 Tb2Ho5Er2 Tb2Ho

Computed at

2025-05-09 03:49:33

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: agm017102665).

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 agm017102665
data_agm017102665
_cell_length_a     3.51642
_cell_length_b     7.89043
_cell_length_c     8.63455
_cell_angle_alpha  111.46669
_cell_angle_beta   89.92892
_cell_angle_gamma  102.90093
_cell_volume       216.47060
_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 0.64256 0.78508 0.92807 1.00000
  Tb2 Tb 0.35744 0.21492 0.07193 1.00000
  Ho1 Ho 0.92816 0.35672 0.78465 1.00000
  Ho2 Ho 0.07184 0.64328 0.21535 1.00000
  Ho3 Ho 0.78593 0.07176 0.35798 1.00000
  Ho4 Ho 0.21407 0.92824 0.64202 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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