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Tb4SmY10

Alexandria ALEX

Alex-ID: agm005997569 · Space group: I4/m (#87)

Basic Information

Formula
Tb4SmY10
Alex-ID
agm005997569
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
574.61
ų
Cell a
7.7130
Å
Cell b
9.4537
Å
Cell c
9.4537
Å
α angle
80.42
°
β angle
65.92
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SmY10
Tb
4.00 · 26.7%
Sm
1.00 · 6.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.7472
eV/atom
Formation energy
0.7419
eV/atom
Corrected total energy
-76.7548
eV
Raw total energy
-76.7548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Tb2SmY6 Tb2Y7 Tb5Y

Computed at

2023-08-08 18:22:14.673552

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: agm005997569).

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 agm005997569
data_agm005997569
_cell_length_a     7.71301
_cell_length_b     9.45367
_cell_length_c     9.45367
_cell_angle_alpha  80.42068
_cell_angle_beta   65.92468
_cell_angle_gamma  65.92467
_cell_volume       574.61310
_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 0.39958 0.80095 0.39989 1.00000
  Tb2 Tb 0.79947 0.60011 0.80095 1.00000
  Tb3 Tb 0.20053 0.39989 0.19905 1.00000
  Tb4 Tb 0.60042 0.19905 0.60011 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.64975 0.30081 0.89866 1.00000
  Y3 Y 0.04944 0.10134 0.30081 1.00000
  Y4 Y 0.45159 0.89866 0.69919 1.00000
  Y5 Y 0.84922 0.69919 0.10134 1.00000
  Y6 Y 0.35025 0.69919 0.10134 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.15078 0.30081 0.89866 1.00000
  Y9 Y 0.54841 0.10134 0.30081 1.00000
  Y10 Y 0.95056 0.89866 0.69919 1.00000
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