Navigation

HEAS Data Platform · Materials Science Database

Tb6TmTh

Alexandria ALEX

Alex-ID: agm003772695 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb6TmTh
Alex-ID
agm003772695
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.99
ų
Cell a
5.0370
Å
Cell b
5.0370
Å
Cell c
10.0109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6TmTh
Tb
6.00 · 75.0%
Tm
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-39.3967
eV
Raw total energy
-39.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5929
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Tb5Tm TbTmTh2 Tb2Th

Computed at

2022-04-20 07:05:04.903080

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: agm003772695).

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 agm003772695
data_agm003772695
_cell_length_a     5.03701
_cell_length_b     5.03701
_cell_length_c     10.01089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.99114
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.25121 1.00000
  Tb4 Tb 0.50000 0.00000 0.74879 1.00000
  Tb5 Tb 0.00000 0.50000 0.25121 1.00000
  Tb6 Tb 0.00000 0.50000 0.74879 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
Get direct link