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HEAS Data Platform · Materials Science Database

Tb4TmSc7

Alexandria ALEX

Alex-ID: agm003668061 · Space group: C2/m (#12)

Basic Information

Formula
Tb4TmSc7
Alex-ID
agm003668061
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.91
ų
Cell a
5.5262
Å
Cell b
11.2702
Å
Cell c
6.2967
Å
α angle
87.08
°
β angle
63.97
°
γ angle
75.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TmSc7
Tb
4.00 · 33.3%
Tm
1.00 · 8.3%
Sc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2787
eV/atom
Formation energy
0.2774
eV/atom
Corrected total energy
-63.9923
eV
Raw total energy
-63.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.0870
Total magnetisation
0.5415
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb5Tm4 Tb5Tm Sc

Computed at

2022-04-20 14:54:25.964047

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: agm003668061).

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 agm003668061
data_agm003668061
_cell_length_a     5.52619
_cell_length_b     11.27023
_cell_length_c     6.29669
_cell_angle_alpha  87.08233
_cell_angle_beta   63.97161
_cell_angle_gamma  75.80827
_cell_volume       340.91343
_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 0.64758 0.22572 0.47912 1.00000
  Tb2 Tb 0.35242 0.77428 0.52088 1.00000
  Tb3 Tb 0.69658 0.70607 0.90077 1.00000
  Tb4 Tb 0.30342 0.29393 0.09923 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.79283 0.91473 0.49960 1.00000
  Sc2 Sc 0.20717 0.08527 0.50040 1.00000
  Sc3 Sc 0.03154 0.61793 0.31900 1.00000
  Sc4 Sc 0.96846 0.38207 0.68100 1.00000
  Sc5 Sc 0.35396 0.51538 0.77669 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.64604 0.48462 0.22331 1.00000
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