Navigation

HEAS Data Platform · Materials Science Database

TbTm9Sc2

Alexandria ALEX

Alex-ID: agm005877600 · Space group: P4/mmm (#123)

Basic Information

Formula
TbTm9Sc2
Alex-ID
agm005877600
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
350.60
ų
Cell a
4.8898
Å
Cell b
4.8898
Å
Cell c
14.6635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm9Sc2
Tb
1.00 · 8.3%
Tm
9.00 · 75.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-57.0606
eV
Raw total energy
-57.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9601
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

TbTm15 TbTm5 Sc

Computed at

2023-07-24 13:50:04.890320

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: agm005877600).

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 agm005877600
data_agm005877600
_cell_length_a     4.88976
_cell_length_b     4.88976
_cell_length_c     14.66347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.59963
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.33605 1.00000
  Tm3 Tm 0.50000 0.50000 0.66395 1.00000
  Tm4 Tm 0.50000 0.00000 0.17101 1.00000
  Tm5 Tm 0.50000 0.00000 0.50000 1.00000
  Tm6 Tm 0.50000 0.00000 0.82899 1.00000
  Tm7 Tm 0.00000 0.50000 0.17101 1.00000
  Tm8 Tm 0.00000 0.50000 0.50000 1.00000
  Tm9 Tm 0.00000 0.50000 0.82899 1.00000
  Sc1 Sc 0.00000 0.00000 0.33497 1.00000
  Sc2 Sc 0.00000 0.00000 0.66503 1.00000
Get direct link