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Tb2Y7Ho3

Alexandria ALEX

Alex-ID: agm005603862 · Space group: P2/m (#10)

Basic Information

Formula
Tb2Y7Ho3
Alex-ID
agm005603862
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
386.35
ų
Cell a
3.5157
Å
Cell b
6.3347
Å
Cell c
17.9182
Å
α angle
75.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y7Ho3
Tb
2.00 · 16.7%
Y
7.00 · 58.3%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-67.2761
eV
Raw total energy
-67.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
18.4791
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Tb5YHo12 Tb2Ho Y5Ho

Computed at

2023-06-13 19:18:03.536201

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: agm005603862).

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 agm005603862
data_agm005603862
_cell_length_a     3.51575
_cell_length_b     6.33466
_cell_length_c     17.91824
_cell_angle_alpha  75.50243
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.35165
_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 0.61227 0.32708 1.00000
  Tb2 Tb 0.50000 0.38773 0.67292 1.00000
  Y1 Y 0.50000 0.24279 0.50184 1.00000
  Y2 Y 0.50000 0.75721 0.49816 1.00000
  Y3 Y 0.00000 0.55946 0.16551 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.00000 0.44054 0.83449 1.00000
  Y6 Y 0.50000 0.94275 0.83146 1.00000
  Y7 Y 0.50000 0.05725 0.16854 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.10852 0.34213 1.00000
  Ho3 Ho 0.00000 0.89148 0.65787 1.00000
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