Navigation

HEAS Data Platform · Materials Science Database

Tb5Y5Tm2

Alexandria ALEX

Alex-ID: agm005648186 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Y5Tm2
Alex-ID
agm005648186
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.22
ų
Cell a
5.7070
Å
Cell b
5.5852
Å
Cell c
14.6534
Å
α angle
101.15
°
β angle
90.00
°
γ angle
120.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y5Tm2
Tb
5.00 · 41.7%
Y
5.00 · 41.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
0.1982
eV/atom
Corrected total energy
-62.0412
eV
Raw total energy
-62.0412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
22.8951
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2023-06-19 14:23:20.524767

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: agm005648186).

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 agm005648186
data_agm005648186
_cell_length_a     5.70702
_cell_length_b     5.58520
_cell_length_c     14.65338
_cell_angle_alpha  101.15217
_cell_angle_beta   90.00000
_cell_angle_gamma  120.72449
_cell_volume       391.21764
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.68595 0.37189 0.08026 1.00000
  Tb3 Tb 0.76254 0.52508 0.32639 1.00000
  Tb4 Tb 0.23746 0.47492 0.67361 1.00000
  Tb5 Tb 0.31405 0.62811 0.91974 1.00000
  Y1 Y 0.14305 0.28609 0.43901 1.00000
  Y2 Y 0.61919 0.23839 0.80439 1.00000
  Y3 Y 0.38081 0.76161 0.19561 1.00000
  Y4 Y 0.85695 0.71391 0.56099 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.95069 0.90139 0.78707 1.00000
  Tm2 Tm 0.04931 0.09861 0.21293 1.00000
Get direct link