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Tb2Tm5Sc4

Alexandria ALEX

Alex-ID: agm005643500 · Space group: P2/m (#10)

Basic Information

Formula
Tb2Tm5Sc4
Alex-ID
agm005643500
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
318.03
ų
Cell a
3.4449
Å
Cell b
8.3928
Å
Cell c
11.0934
Å
α angle
82.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm5Sc4
Tb
2.00 · 18.2%
Tm
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-55.6278
eV
Raw total energy
-55.6278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.7497
Total magnetisation
0.0113
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Tb5Tm4 TbTm5 Sc

Computed at

2023-06-22 13:16:26.064533

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: agm005643500).

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 agm005643500
data_agm005643500
_cell_length_a     3.44486
_cell_length_b     8.39278
_cell_length_c     11.09335
_cell_angle_alpha  82.56058
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99999
_cell_volume       318.03047
_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 0.93991 0.63760 1.00000
  Tb2 Tb 1.00000 0.06009 0.36240 1.00000
  Tm1 Tm 1.00000 0.45148 0.30374 1.00000
  Tm2 Tm 0.00000 0.84353 0.13832 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 1.00000 0.15647 0.86168 1.00000
  Tm5 Tm 0.00000 0.54852 0.69626 1.00000
  Sc1 Sc 0.50000 0.28432 0.55292 1.00000
  Sc2 Sc 0.50000 0.80860 0.87856 1.00000
  Sc3 Sc 0.50000 0.71568 0.44708 1.00000
  Sc4 Sc 0.50000 0.19140 0.12144 1.00000
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