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Tb7Y4Ho

Alexandria ALEX

Alex-ID: agm003665573 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Y4Ho
Alex-ID
agm003665573
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.01
ų
Cell a
5.9104
Å
Cell b
11.5797
Å
Cell c
6.6880
Å
α angle
83.96
°
β angle
63.78
°
γ angle
75.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Y4Ho
Tb
7.00 · 58.3%
Y
4.00 · 33.3%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2852
eV/atom
Formation energy
0.2804
eV/atom
Corrected total energy
-59.4927
eV
Raw total energy
-59.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
19.9852
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb5Y Tb2Ho Y5Ho

Computed at

2022-04-20 17:40:31.964951

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: agm003665573).

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 agm003665573
data_agm003665573
_cell_length_a     5.91045
_cell_length_b     11.57966
_cell_length_c     6.68799
_cell_angle_alpha  83.95514
_cell_angle_beta   63.77671
_cell_angle_gamma  75.21409
_cell_volume       397.00990
_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 0.78874 0.92383 0.49869 1.00000
  Tb2 Tb 0.21126 0.07617 0.50131 1.00000
  Tb3 Tb 0.06305 0.68147 0.19242 1.00000
  Tb4 Tb 0.93695 0.31853 0.80758 1.00000
  Tb5 Tb 0.36800 0.49963 0.76437 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.63200 0.50037 0.23563 1.00000
  Y1 Y 0.63806 0.22400 0.49988 1.00000
  Y2 Y 0.36194 0.77600 0.50012 1.00000
  Y3 Y 0.75848 0.67974 0.80330 1.00000
  Y4 Y 0.24152 0.32026 0.19670 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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