Navigation

HEAS Data Platform · Materials Science Database

Tb12Y2Ho5

Alexandria ALEX

Alex-ID: agm005674040 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Y2Ho5
Alex-ID
agm005674040
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
602.20
ų
Cell a
6.1573
Å
Cell b
12.7985
Å
Cell c
14.6634
Å
α angle
113.86
°
β angle
94.06
°
γ angle
136.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Y2Ho5
Tb
12.00 · 63.2%
Y
2.00 · 10.5%
Ho
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-91.0640
eV
Raw total energy
-91.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_342_spg2

Decomposition

Tb5Y Tb2Ho Y5Ho

Computed at

2023-06-26 19:02:58.674277

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: agm005674040).

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 agm005674040
data_agm005674040
_cell_length_a     6.15735
_cell_length_b     12.79851
_cell_length_c     14.66335
_cell_angle_alpha  113.85586
_cell_angle_beta   94.05903
_cell_angle_gamma  136.06583
_cell_volume       602.20408
_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 0.26540 0.31703 0.23805 1.00000
  Tb2 Tb 0.68389 0.42101 0.81572 1.00000
  Tb3 Tb 0.52529 0.63060 0.97334 1.00000
  Tb4 Tb 0.15799 0.78922 0.34220 1.00000
  Tb5 Tb 0.94860 0.73741 0.55310 1.00000
  Tb6 Tb 0.79031 0.94787 0.71067 1.00000
  Tb7 Tb 0.20969 0.05213 0.28933 1.00000
  Tb8 Tb 0.84201 0.21078 0.65780 1.00000
  Tb9 Tb 0.05140 0.26259 0.44690 1.00000
  Tb10 Tb 0.31611 0.57899 0.18428 1.00000
  Tb11 Tb 0.47471 0.36940 0.02666 1.00000
  Tb12 Tb 0.73460 0.68297 0.76195 1.00000
  Y1 Y 0.57771 0.89409 0.92072 1.00000
  Y2 Y 0.42229 0.10591 0.07928 1.00000
  Ho1 Ho 0.89310 0.47278 0.60441 1.00000
  Ho2 Ho 0.36890 0.84205 0.13189 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.63110 0.15795 0.86811 1.00000
  Ho5 Ho 0.10690 0.52722 0.39559 1.00000
Get direct link