Navigation

HEAS Data Platform · Materials Science Database

Tb7Tm4Sc

Alexandria ALEX

Alex-ID: agm003668060 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Tm4Sc
Alex-ID
agm003668060
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.55
ų
Cell a
5.7815
Å
Cell b
9.4998
Å
Cell c
8.4600
Å
α angle
61.33
°
β angle
70.02
°
γ angle
72.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Tm4Sc
Tb
7.00 · 58.3%
Tm
4.00 · 33.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
0.2309
eV/atom
Corrected total energy
-53.8725
eV
Raw total energy
-53.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.6736
Total magnetisation
0.6320
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Tb5Tm4 Tb5Tm Sc

Computed at

2022-04-20 14:34:18.919341

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: agm003668060).

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 agm003668060
data_agm003668060
_cell_length_a     5.78148
_cell_length_b     9.49981
_cell_length_c     8.46001
_cell_angle_alpha  61.33060
_cell_angle_beta   70.01985
_cell_angle_gamma  72.28428
_cell_volume       377.55386
_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 0.78799 0.87434 0.54968 1.00000
  Tb2 Tb 0.21201 0.12566 0.45032 1.00000
  Tb3 Tb 0.07743 0.56882 0.27633 1.00000
  Tb4 Tb 0.92257 0.43118 0.72367 1.00000
  Tb5 Tb 0.20339 0.77709 0.81612 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.79661 0.22291 0.18388 1.00000
  Tm1 Tm 0.57509 0.30155 0.54828 1.00000
  Tm2 Tm 0.42491 0.69845 0.45172 1.00000
  Tm3 Tm 0.67478 0.60694 0.04350 1.00000
  Tm4 Tm 0.32522 0.39306 0.95650 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link