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Tb5Tm2Sc5

Alexandria ALEX

Alex-ID: agm003374497 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Tm2Sc5
Alex-ID
agm003374497
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.23
ų
Cell a
4.8318
Å
Cell b
7.6409
Å
Cell c
10.8549
Å
α angle
115.05
°
β angle
90.00
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Tm2Sc5
Tb
5.00 · 41.7%
Tm
2.00 · 16.7%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
0.0508
eV/atom
Corrected total energy
-63.1532
eV
Raw total energy
-63.1532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
17.9038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb5Tm4 Tb5Tm Sc

Computed at

2022-02-08 21:58:40.043438

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: agm003374497).

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 agm003374497
data_agm003374497
_cell_length_a     4.83179
_cell_length_b     7.64089
_cell_length_c     10.85492
_cell_angle_alpha  115.05010
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43203
_cell_volume       340.22940
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.66457 0.32913 0.99936 1.00000
  Tb3 Tb 0.58740 0.17481 0.25203 1.00000
  Tb4 Tb 0.41260 0.82519 0.74797 1.00000
  Tb5 Tb 0.33543 0.67087 0.00064 1.00000
  Tm1 Tm 0.08341 0.16683 0.74606 1.00000
  Tm2 Tm 0.91659 0.83317 0.25394 1.00000
  Sc1 Sc 0.17089 0.34178 0.50192 1.00000
  Sc2 Sc 0.74938 0.49875 0.74548 1.00000
  Sc3 Sc 0.25062 0.50125 0.25452 1.00000
  Sc4 Sc 0.82911 0.65822 0.49808 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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