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Tb2Sm5Tm3

Alexandria ALEX

Alex-ID: agm003345355 · Space group: Ibam (#72)

Basic Information

Formula
Tb2Sm5Tm3
Alex-ID
agm003345355
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
691.36
ų
Cell a
6.7904
Å
Cell b
12.3305
Å
Cell c
12.3305
Å
α angle
44.54
°
β angle
74.02
°
γ angle
74.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm5Tm3
Tb
4.00 · 20.0%
Sm
10.00 · 50.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3979
eV/atom
Formation energy
0.3945
eV/atom
Corrected total energy
-84.7039
eV
Raw total energy
-84.7039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
30.0244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_151_spg72

Decomposition

TbSm4Tm Tb2Sm3Tm4 Tb2Sm

Computed at

2022-02-04 16:44:08.913162

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: agm003345355).

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 agm003345355
data_agm003345355
_cell_length_a     6.79045
_cell_length_b     12.33049
_cell_length_c     12.33049
_cell_angle_alpha  44.54048
_cell_angle_beta   74.01704
_cell_angle_gamma  74.01702
_cell_volume       691.35762
_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 0.12301 0.78353 0.97045 1.00000
  Tb2 Tb 0.87699 0.21647 0.02955 1.00000
  Tb3 Tb 0.62301 0.97045 0.78353 1.00000
  Tb4 Tb 0.37699 0.02955 0.21647 1.00000
  Sm1 Sm 0.25000 0.50000 0.50000 1.00000
  Sm2 Sm 0.75000 0.50000 0.50000 1.00000
  Sm3 Sm 0.49842 0.75158 0.75158 1.00000
  Sm4 Sm 0.00158 0.24842 0.24842 1.00000
  Sm5 Sm 0.50158 0.24842 0.24842 1.00000
  Sm6 Sm 0.99842 0.75158 0.75158 1.00000
  Sm7 Sm 0.12537 0.47207 0.27720 1.00000
  Sm8 Sm 0.87463 0.52793 0.72280 1.00000
  Sm9 Sm 0.62537 0.27720 0.47207 1.00000
  Sm10 Sm 0.37463 0.72280 0.52793 1.00000
  Tm1 Tm 0.25000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75000 0.00000 0.00000 1.00000
  Tm3 Tm 0.37946 0.36840 0.87269 1.00000
  Tm4 Tm 0.62054 0.63160 0.12731 1.00000
  Tm5 Tm 0.87946 0.87269 0.36840 1.00000
  Tm6 Tm 0.12054 0.12731 0.63160 1.00000
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