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TbSm4Y

Alexandria ALEX

Alex-ID: agm069724580 · Space group: C2/m (#12)

Basic Information

Formula
TbSm4Y
Alex-ID
agm069724580
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.28
ų
Cell a
6.2458
Å
Cell b
6.2458
Å
Cell c
7.2312
Å
α angle
73.13
°
β angle
106.87
°
γ angle
131.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm4Y
Tb
1.00 · 16.7%
Sm
4.00 · 66.7%
Y
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-29.8840
eV
Raw total energy
-29.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
8.3047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

TbSm4Y

Computed at

2025-04-14 13:41:58

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: agm069724580).

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 agm069724580
data_agm069724580
_cell_length_a     6.24577
_cell_length_b     6.24577
_cell_length_c     7.23123
_cell_angle_alpha  73.13419
_cell_angle_beta   106.86581
_cell_angle_gamma  131.83547
_cell_volume       199.27771
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66598 0.33402 0.33262 1.00000
  Sm2 Sm 0.33402 0.66598 0.66738 1.00000
  Sm3 Sm 0.66706 0.33294 0.83409 1.00000
  Sm4 Sm 0.33294 0.66706 0.16591 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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