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Tb4Sm3Y

Alexandria ALEX

Alex-ID: agm017387194 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm3Y
Alex-ID
agm017387194
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.69
ų
Cell a
12.1482
Å
Cell b
12.1482
Å
Cell c
6.2300
Å
α angle
75.12
°
β angle
104.88
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3Y
Tb
4.00 · 50.0%
Sm
3.00 · 37.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.0028
eV/atom
Corrected total energy
-39.1856
eV
Raw total energy
-39.1856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.9766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

Tb5Y TbSm4Y Tb2Sm

Computed at

2024-12-24 02:42:29

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: agm017387194).

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 agm017387194
data_agm017387194
_cell_length_a     12.14823
_cell_length_b     12.14823
_cell_length_c     6.22999
_cell_angle_alpha  75.12438
_cell_angle_beta   104.87562
_cell_angle_gamma  162.92637
_cell_volume       260.68696
_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 0.37519 0.62481 0.03945 1.00000
  Tb2 Tb 0.62481 0.37519 0.96055 1.00000
  Tb3 Tb 0.12492 0.87508 0.46099 1.00000
  Tb4 Tb 0.87508 0.12492 0.53901 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.74979 0.25021 0.74990 1.00000
  Sm3 Sm 0.25021 0.74979 0.25010 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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