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Tb3Y4Ho

Alexandria ALEX

Alex-ID: agm017386106 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Y4Ho
Alex-ID
agm017386106
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.26
ų
Cell a
12.0642
Å
Cell b
12.0642
Å
Cell c
6.1884
Å
α angle
75.13
°
β angle
104.87
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y4Ho
Tb
3.00 · 37.5%
Y
4.00 · 50.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-44.3100
eV
Raw total energy
-44.3100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
10.0781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Tb5Y Tb2Ho Y5Ho

Computed at

2025-02-06 19:25:23

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: agm017386106).

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 agm017386106
data_agm017386106
_cell_length_a     12.06415
_cell_length_b     12.06415
_cell_length_c     6.18843
_cell_angle_alpha  75.13166
_cell_angle_beta   104.86834
_cell_angle_gamma  162.93500
_cell_volume       255.26020
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.12429 0.87571 0.28918 1.00000
  Tb3 Tb 0.87571 0.12429 0.71082 1.00000
  Y1 Y 0.37537 0.62463 0.21146 1.00000
  Y2 Y 0.62463 0.37537 0.78854 1.00000
  Y3 Y 0.25021 0.74979 0.74919 1.00000
  Y4 Y 0.74979 0.25021 0.25081 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
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