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Tb7TmSc4

Alexandria ALEX

Alex-ID: agm006084635 · Space group: P-1 (#2)

Basic Information

Formula
Tb7TmSc4
Alex-ID
agm006084635
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.03
ų
Cell a
6.9688
Å
Cell b
9.2201
Å
Cell c
8.5592
Å
α angle
81.01
°
β angle
89.92
°
γ angle
40.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7TmSc4
Tb
7.00 · 58.3%
Tm
1.00 · 8.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-61.9581
eV
Raw total energy
-61.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
16.2790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

Tb5Tm Tb Sc

Computed at

2023-08-14 15:39:02.986168

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: agm006084635).

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 agm006084635
data_agm006084635
_cell_length_a     6.96879
_cell_length_b     9.22013
_cell_length_c     8.55920
_cell_angle_alpha  81.01013
_cell_angle_beta   89.92468
_cell_angle_gamma  40.92946
_cell_volume       350.02652
_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 0.75170 0.50328 0.00555 1.00000
  Tb2 Tb 0.24830 0.49672 0.99445 1.00000
  Tb3 Tb 0.97060 0.28468 0.66070 1.00000
  Tb4 Tb 0.02940 0.71532 0.33930 1.00000
  Tb5 Tb 0.22280 0.77743 0.66373 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.77720 0.22257 0.33627 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.52931 0.72552 0.33694 1.00000
  Sc2 Sc 0.47069 0.27448 0.66306 1.00000
  Sc3 Sc 0.71567 0.78402 0.66024 1.00000
  Sc4 Sc 0.28433 0.21598 0.33976 1.00000
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