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Tb5Sm2Y5

Alexandria ALEX

Alex-ID: agm005647971 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Sm2Y5
Alex-ID
agm005647971
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.99
ų
Cell a
5.0566
Å
Cell b
7.9952
Å
Cell c
10.7290
Å
α angle
72.66
°
β angle
76.37
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm2Y5
Tb
5.00 · 41.7%
Sm
2.00 · 16.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-64.6847
eV
Raw total energy
-64.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
17.7335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb2Sm3Y4 Tb(SmY3)2 Tb5Y

Computed at

2023-06-19 13:47:02.617315

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: agm005647971).

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 agm005647971
data_agm005647971
_cell_length_a     5.05662
_cell_length_b     7.99516
_cell_length_c     10.72903
_cell_angle_alpha  72.66356
_cell_angle_beta   76.36998
_cell_angle_gamma  71.56489
_cell_volume       387.98543
_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 0.83273 0.83425 0.50029 1.00000
  Tb2 Tb 0.24956 0.75107 0.74981 1.00000
  Tb3 Tb 0.75044 0.24893 0.25019 1.00000
  Tb4 Tb 0.16727 0.16575 0.49971 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.91664 0.41739 0.74932 1.00000
  Sm2 Sm 0.08336 0.58261 0.25068 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33346 0.33284 0.00025 1.00000
  Y3 Y 0.41606 0.91770 0.25018 1.00000
  Y4 Y 0.58394 0.08230 0.74982 1.00000
  Y5 Y 0.66654 0.66716 0.99975 1.00000
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