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Tb5(Tm2Sc)2

Alexandria ALEX

Alex-ID: agm005643519 · Space group: P2/m (#10)

Basic Information

Formula
Tb5(Tm2Sc)2
Alex-ID
agm005643519
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
333.61
ų
Cell a
3.4625
Å
Cell b
8.6022
Å
Cell c
11.2265
Å
α angle
86.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Tm2Sc)2
Tb
5.00 · 45.5%
Tm
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
0.0889
eV/atom
Corrected total energy
-52.7325
eV
Raw total energy
-52.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6522
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

Tb5Tm4 Sc

Computed at

2023-06-22 12:33:24.489887

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: agm005643519).

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 agm005643519
data_agm005643519
_cell_length_a     3.46250
_cell_length_b     8.60217
_cell_length_c     11.22646
_cell_angle_alpha  86.11966
_cell_angle_beta   89.99918
_cell_angle_gamma  89.99964
_cell_volume       333.61392
_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 0.42971 0.30338 1.00000
  Tb2 Tb 1.00000 0.81123 0.16311 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.18877 0.83689 1.00000
  Tb5 Tb 1.00000 0.57029 0.69662 1.00000
  Tm1 Tm 0.50000 0.26898 0.55509 1.00000
  Tm2 Tm 0.50000 0.83684 0.88091 1.00000
  Tm3 Tm 0.50000 0.73102 0.44491 1.00000
  Tm4 Tm 0.50000 0.16316 0.11909 1.00000
  Sc1 Sc 0.00000 0.94220 0.63263 1.00000
  Sc2 Sc 1.00000 0.05780 0.36737 1.00000
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