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Tb4Sm4Y3

Alexandria ALEX

Alex-ID: agm008926440 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb4Sm4Y3
Alex-ID
agm008926440
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.18
ų
Cell a
6.2135
Å
Cell b
6.2135
Å
Cell c
16.8286
Å
α angle
89.91
°
β angle
89.91
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm4Y3
Tb
4.00 · 36.4%
Sm
4.00 · 36.4%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-56.6157
eV
Raw total energy
-56.6157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

Tb2Sm3Y4 Tb5Y TbSm4Y

Computed at

2024-05-13 09:02:13.523262

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: agm008926440).

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 agm008926440
data_agm008926440
_cell_length_a     6.21351
_cell_length_b     6.21351
_cell_length_c     16.82864
_cell_angle_alpha  89.90921
_cell_angle_beta   89.90921
_cell_angle_gamma  33.56150
_cell_volume       359.18265
_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 0.72738 0.72738 0.59046 1.00000
  Tb2 Tb 0.27262 0.27262 0.40954 1.00000
  Tb3 Tb 0.09094 0.09094 0.13700 1.00000
  Tb4 Tb 0.90906 0.90906 0.86300 1.00000
  Sm1 Sm 0.45374 0.45374 0.68143 1.00000
  Sm2 Sm 0.36402 0.36402 0.04504 1.00000
  Sm3 Sm 0.63598 0.63598 0.95496 1.00000
  Sm4 Sm 0.54626 0.54626 0.31857 1.00000
  Y1 Y 0.18184 0.18184 0.77174 1.00000
  Y2 Y 0.81816 0.81816 0.22826 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
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