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TbSm4Tm5

Alexandria ALEX

Alex-ID: agm003651925 · Space group: I4 (#79)

Basic Information

Formula
TbSm4Tm5
Alex-ID
agm003651925
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
326.43
ų
Cell a
6.2009
Å
Cell b
7.8902
Å
Cell c
7.8902
Å
α angle
81.12
°
β angle
66.86
°
γ angle
66.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm4Tm5
Tb
1.00 · 10.0%
Sm
4.00 · 40.0%
Tm
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3038
eV/atom
Formation energy
0.2995
eV/atom
Corrected total energy
-42.8892
eV
Raw total energy
-42.8891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.8908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

TbSm4Tm Tb(SmTm3)2 Sm

Computed at

2022-04-08 02:39:59.864579

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: agm003651925).

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 agm003651925
data_agm003651925
_cell_length_a     6.20085
_cell_length_b     7.89022
_cell_length_c     7.89022
_cell_angle_alpha  81.11763
_cell_angle_beta   66.86209
_cell_angle_gamma  66.86209
_cell_volume       326.43090
_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 0.21941 0.00000 0.00000 1.00000
  Sm1 Sm 0.40503 0.39419 0.69938 1.00000
  Sm2 Sm 0.79922 0.69938 0.60581 1.00000
  Sm3 Sm 0.10441 0.30062 0.39419 1.00000
  Sm4 Sm 0.49860 0.60581 0.30062 1.00000
  Tm1 Tm 0.80082 0.37796 0.91974 1.00000
  Tm2 Tm 0.17878 0.91974 0.62204 1.00000
  Tm3 Tm 0.72056 0.08026 0.37796 1.00000
  Tm4 Tm 0.09852 0.62204 0.08026 1.00000
  Tm5 Tm 0.68495 0.00000 0.00000 1.00000
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