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Tb4Y5Ho2

Alexandria ALEX

Alex-ID: agm005641864 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Y5Ho2
Alex-ID
agm005641864
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.65
ų
Cell a
3.5547
Å
Cell b
9.4171
Å
Cell c
11.8074
Å
α angle
106.41
°
β angle
81.40
°
γ angle
112.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y5Ho2
Tb
4.00 · 36.4%
Y
5.00 · 45.5%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-59.7814
eV
Raw total energy
-59.7814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Tb5Y Tb2Ho Y5Ho

Computed at

2023-06-22 20:52:06.732847

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: agm005641864).

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 agm005641864
data_agm005641864
_cell_length_a     3.55473
_cell_length_b     9.41707
_cell_length_c     11.80736
_cell_angle_alpha  106.41289
_cell_angle_beta   81.40256
_cell_angle_gamma  112.19394
_cell_volume       350.64888
_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 0.77237 0.45422 0.36350 1.00000
  Tb2 Tb 0.31893 0.36461 0.09128 1.00000
  Tb3 Tb 0.22763 0.54578 0.63650 1.00000
  Tb4 Tb 0.68107 0.63539 0.90872 1.00000
  Y1 Y 0.95391 0.09015 0.27288 1.00000
  Y2 Y 0.04609 0.90985 0.72712 1.00000
  Y3 Y 0.59045 0.81716 0.45268 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.40955 0.18284 0.54732 1.00000
  Ho1 Ho 0.86438 0.27392 0.81978 1.00000
  Ho2 Ho 0.13562 0.72608 0.18022 1.00000
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