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Tb4Y4Ho3

Alexandria ALEX

Alex-ID: agm005694551 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb4Y4Ho3
Alex-ID
agm005694551
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
362.39
ų
Cell a
3.5312
Å
Cell b
11.2339
Å
Cell c
10.8683
Å
α angle
121.12
°
β angle
99.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y4Ho3
Tb
4.00 · 36.4%
Y
4.00 · 36.4%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.1919
eV/atom
Corrected total energy
-56.0067
eV
Raw total energy
-56.0067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Tb5YHo12 Tb2Ho Y5Ho

Computed at

2023-06-30 01:10:32.070621

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: agm005694551).

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 agm005694551
data_agm005694551
_cell_length_a     3.53119
_cell_length_b     11.23390
_cell_length_c     10.86830
_cell_angle_alpha  121.11929
_cell_angle_beta   99.34904
_cell_angle_gamma  90.00000
_cell_volume       362.38612
_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 0.66981 0.42868 0.33959 1.00000
  Tb2 Tb 0.33019 0.08909 0.66041 1.00000
  Tb3 Tb 0.33019 0.57132 0.66041 1.00000
  Tb4 Tb 0.66981 0.91091 0.33959 1.00000
  Y1 Y 0.77631 0.27632 0.55264 1.00000
  Y2 Y 0.22369 0.72368 0.44736 1.00000
  Y3 Y 0.50000 0.79147 1.00000 1.00000
  Y4 Y 0.50000 0.20853 0.00000 1.00000
  Ho1 Ho 0.89341 0.89341 0.78682 1.00000
  Ho2 Ho 0.10659 0.10659 0.21318 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
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