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Tb4SmY2

Alexandria ALEX

Alex-ID: agm042228567 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4SmY2
Alex-ID
agm042228567
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.96
ų
Cell a
20.4024
Å
Cell b
20.4024
Å
Cell c
20.4024
Å
α angle
10.10
°
β angle
10.10
°
γ angle
10.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SmY2
Tb
4.00 · 57.1%
Sm
1.00 · 14.3%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-35.7857
eV
Raw total energy
-35.7857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.6436
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Tb2Sm3Y4 Tb5Y

Computed at

2025-04-19 14:01:16

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: agm042228567).

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 agm042228567
data_agm042228567
_cell_length_a     20.40243
_cell_length_b     20.40243
_cell_length_c     20.40243
_cell_angle_alpha  10.10416
_cell_angle_beta   10.10416
_cell_angle_gamma  10.10416
_cell_volume       226.95975
_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 0.85693 0.85693 0.85693 1.00000
  Tb2 Tb 0.71447 0.71447 0.71447 1.00000
  Tb3 Tb 0.28553 0.28553 0.28553 1.00000
  Tb4 Tb 0.14307 0.14307 0.14307 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.57124 0.57124 0.57124 1.00000
  Y2 Y 0.42876 0.42876 0.42876 1.00000
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