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Tb3Y2Ho7

Alexandria ALEX

Alex-ID: agm005603868 · Space group: P2/m (#10)

Basic Information

Formula
Tb3Y2Ho7
Alex-ID
agm005603868
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
381.44
ų
Cell a
3.5034
Å
Cell b
6.3054
Å
Cell c
17.8271
Å
α angle
75.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y2Ho7
Tb
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-57.8861
eV
Raw total energy
-57.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
17.8013
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Tb5YHo12 Tb2Ho Y5Ho

Computed at

2023-06-13 18:06:56.669364

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: agm005603868).

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 agm005603868
data_agm005603868
_cell_length_a     3.50335
_cell_length_b     6.30535
_cell_length_c     17.82713
_cell_angle_alpha  75.61021
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.44462
_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 0.00000 0.10719 0.34228 1.00000
  Tb3 Tb 0.00000 0.89281 0.65772 1.00000
  Y1 Y 0.50000 0.61393 0.32662 1.00000
  Y2 Y 0.50000 0.38607 0.67338 1.00000
  Ho1 Ho 0.50000 0.24396 0.50110 1.00000
  Ho2 Ho 0.50000 0.75604 0.49890 1.00000
  Ho3 Ho 0.00000 0.56096 0.16481 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Ho5 Ho 0.00000 0.43904 0.83519 1.00000
  Ho6 Ho 0.50000 0.94197 0.83299 1.00000
  Ho7 Ho 0.50000 0.05803 0.16701 1.00000
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