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Tb3SmY7

Alexandria ALEX

Alex-ID: agm005973752 · Space group: P2/m (#10)

Basic Information

Formula
Tb3SmY7
Alex-ID
agm005973752
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
364.36
ų
Cell a
5.5644
Å
Cell b
10.0276
Å
Cell c
8.8899
Å
α angle
105.20
°
β angle
128.74
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SmY7
Tb
3.00 · 27.3%
Sm
1.00 · 9.1%
Y
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
0.1440
eV/atom
Corrected total energy
-62.2781
eV
Raw total energy
-62.2781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1433
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Tb2SmY6 Tb2Y7 Tb5Y

Computed at

2023-08-13 00:20:50.885123

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: agm005973752).

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 agm005973752
data_agm005973752
_cell_length_a     5.56439
_cell_length_b     10.02758
_cell_length_c     8.88994
_cell_angle_alpha  105.20440
_cell_angle_beta   128.74058
_cell_angle_gamma  90.00596
_cell_volume       364.36290
_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 0.27853 0.99772 0.77876 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.72147 0.00228 0.22124 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.92080 0.83049 0.92067 1.00000
  Y2 Y 0.85306 0.71155 0.35315 1.00000
  Y3 Y 0.67966 0.36106 0.17977 1.00000
  Y4 Y 0.32034 0.63894 0.82023 1.00000
  Y5 Y 0.50000 0.00000 0.50000 1.00000
  Y6 Y 0.14694 0.28845 0.64685 1.00000
  Y7 Y 0.07920 0.16951 0.07933 1.00000
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