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Tb(SmTm)3

Alexandria ALEX

Alex-ID: agm005879110 · Space group: R-3 (#148)

Basic Information

Formula
Tb(SmTm)3
Alex-ID
agm005879110
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
469.93
ų
Cell a
6.1666
Å
Cell b
6.1666
Å
Cell c
14.7072
Å
α angle
77.90
°
β angle
77.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SmTm)3
Tb
2.00 · 14.3%
Sm
6.00 · 42.9%
Tm
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
0.1670
eV/atom
Corrected total energy
-62.0969
eV
Raw total energy
-62.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
21.5873
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_698_spg148

Decomposition

TbSm4Tm Tb(SmTm3)2 Tb2Sm3Tm4

Computed at

2023-08-06 18:34:21.836428

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: agm005879110).

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 agm005879110
data_agm005879110
_cell_length_a     6.16658
_cell_length_b     6.16658
_cell_length_c     14.70724
_cell_angle_alpha  77.89849
_cell_angle_beta   77.89848
_cell_angle_gamma  59.99998
_cell_volume       469.93416
_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 0.66668 0.66668 0.99995 1.00000
  Tb2 Tb 0.33332 0.33332 0.00005 1.00000
  Sm1 Sm 0.19980 0.86843 0.39384 1.00000
  Sm2 Sm 0.53793 0.19980 0.39384 1.00000
  Sm3 Sm 0.86843 0.53793 0.39384 1.00000
  Sm4 Sm 0.13157 0.46207 0.60616 1.00000
  Sm5 Sm 0.46207 0.80020 0.60616 1.00000
  Sm6 Sm 0.80020 0.13157 0.60616 1.00000
  Tm1 Tm 0.93482 0.26823 0.19593 1.00000
  Tm2 Tm 0.60103 0.93482 0.19593 1.00000
  Tm3 Tm 0.26823 0.60103 0.19593 1.00000
  Tm4 Tm 0.73177 0.39897 0.80407 1.00000
  Tm5 Tm 0.39897 0.06518 0.80407 1.00000
  Tm6 Tm 0.06518 0.73177 0.80407 1.00000
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