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LaTb3SmY

Alexandria ALEX

Alex-ID: agm021309207 · Space group: Cmcm (#63)

Basic Information

Formula
LaTb3SmY
Alex-ID
agm021309207
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.80
ų
Cell a
9.5596
Å
Cell b
9.5596
Å
Cell c
11.6710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3SmY
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Sm
2.00 · 16.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-60.0398
eV
Raw total energy
-60.0398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
12.3321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_473_spg63

Decomposition

Tb5Sm La3Tb4Sm Tb2Sm LaY2

Computed at

2024-12-04 18:09:16

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: agm021309207).

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 agm021309207
data_agm021309207
_cell_length_a     9.55955
_cell_length_b     9.55955
_cell_length_c     11.67105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.15879
_cell_volume       396.79782
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.33213 0.66787 0.00138 1.00000
  Tb2 Tb 0.66787 0.33213 0.99862 1.00000
  Tb3 Tb 0.66787 0.33213 0.50138 1.00000
  Tb4 Tb 0.33213 0.66787 0.49862 1.00000
  Tb5 Tb 0.88835 0.11165 0.25000 1.00000
  Tb6 Tb 0.11165 0.88835 0.75000 1.00000
  Sm1 Sm 0.22215 0.77785 0.25000 1.00000
  Sm2 Sm 0.77785 0.22215 0.75000 1.00000
  Y1 Y 0.55573 0.44427 0.25000 1.00000
  Y2 Y 0.44427 0.55573 0.75000 1.00000
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