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Tb2Y5Ho12

Alexandria ALEX

Alex-ID: agm005657539 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Y5Ho12
Alex-ID
agm005657539
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
604.92
ų
Cell a
6.2600
Å
Cell b
9.0189
Å
Cell c
13.7621
Å
α angle
128.21
°
β angle
94.81
°
γ angle
91.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y5Ho12
Tb
2.00 · 10.5%
Y
5.00 · 26.3%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-95.2807
eV
Raw total energy
-95.2807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.5794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_343_spg2

Decomposition

Tb5YHo12 Y5Ho TbHo8

Computed at

2023-06-26 17:47:49.174020

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: agm005657539).

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 agm005657539
data_agm005657539
_cell_length_a     6.26003
_cell_length_b     9.01893
_cell_length_c     13.76209
_cell_angle_alpha  128.20647
_cell_angle_beta   94.80897
_cell_angle_gamma  91.82254
_cell_volume       604.91817
_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 0.54597 0.83829 0.84386 1.00000
  Tb2 Tb 0.45403 0.16171 0.15614 1.00000
  Y1 Y 0.27505 0.49394 0.55550 1.00000
  Y2 Y 0.12512 0.66850 0.15591 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.87488 0.33150 0.84409 1.00000
  Y5 Y 0.72495 0.50606 0.44450 1.00000
  Ho1 Ho 0.98398 0.11041 0.27033 1.00000
  Ho2 Ho 0.07469 0.78492 0.95097 1.00000
  Ho3 Ho 0.59965 0.72985 0.05674 1.00000
  Ho4 Ho 0.17938 0.54399 0.34232 1.00000
  Ho5 Ho 0.64628 0.60743 0.24975 1.00000
  Ho6 Ho 0.50107 0.93602 0.61245 1.00000
  Ho7 Ho 0.49893 0.06398 0.38755 1.00000
  Ho8 Ho 0.82062 0.45601 0.65768 1.00000
  Ho9 Ho 0.35372 0.39257 0.75025 1.00000
  Ho10 Ho 0.92531 0.21508 0.04903 1.00000
  Ho11 Ho 0.40035 0.27015 0.94326 1.00000
  Ho12 Ho 0.01602 0.88959 0.72967 1.00000
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