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TbSm5Y2Th

Alexandria ALEX

Alex-ID: agm005153965 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbSm5Y2Th
Alex-ID
agm005153965
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
609.17
ų
Cell a
5.6691
Å
Cell b
10.5634
Å
Cell c
10.5596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5Y2Th
Tb
2.00 · 11.1%
Sm
10.00 · 55.6%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
0.1580
eV/atom
Corrected total energy
-94.3528
eV
Raw total energy
-94.3528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
27.9084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Sm2Y TbYTh2 TbSm4Y Sm

Computed at

2023-01-19 16:10:41.122808

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: agm005153965).

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 agm005153965
data_agm005153965
_cell_length_a     5.66915
_cell_length_b     10.56337
_cell_length_c     10.55964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.56551
_cell_volume       609.17463
_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 0.59203 0.18407 0.95409 1.00000
  Tb2 Tb 0.40797 0.81593 0.45409 1.00000
  Sm1 Sm 0.39086 0.78171 0.02666 1.00000
  Sm2 Sm 0.72210 0.44419 0.81125 1.00000
  Sm3 Sm 0.47881 0.95762 0.74292 1.00000
  Sm4 Sm 0.29438 0.58876 0.70342 1.00000
  Sm5 Sm 0.98357 0.96714 0.52159 1.00000
  Sm6 Sm 0.60914 0.21829 0.52666 1.00000
  Sm7 Sm 0.27790 0.55581 0.31125 1.00000
  Sm8 Sm 0.52119 0.04238 0.24292 1.00000
  Sm9 Sm 0.70562 0.41124 0.20342 1.00000
  Sm10 Sm 0.01643 0.03286 0.02159 1.00000
  Y1 Y 0.88401 0.76802 0.81786 1.00000
  Y2 Y 0.11233 0.22467 0.73486 1.00000
  Y3 Y 0.11599 0.23198 0.31786 1.00000
  Y4 Y 0.88767 0.77533 0.23486 1.00000
  Th1 Th 0.79922 0.59844 0.51133 1.00000
  Th2 Th 0.20078 0.40156 0.01133 1.00000
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