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La2Tb6Sm3Y

Alexandria ALEX

Alex-ID: agm004631346 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb6Sm3Y
Alex-ID
agm004631346
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.90
ų
Cell a
6.2597
Å
Cell b
6.2597
Å
Cell c
11.9377
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb6Sm3Y
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Sm
3.00 · 25.0%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-58.0633
eV
Raw total energy
-58.0633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
15.5990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

La3Tb4Sm LaTb4Sm3 Tb2Sm LaY2

Computed at

2022-06-30 22:29:25.377431

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: agm004631346).

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 agm004631346
data_agm004631346
_cell_length_a     6.25971
_cell_length_b     6.25971
_cell_length_c     11.93768
_cell_angle_alpha  95.00679
_cell_angle_beta   95.00679
_cell_angle_gamma  119.99450
_cell_volume       398.90161
_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 0.33374 0.66626 0.00000 1.00000
  La2 La 0.66626 0.33374 0.00000 1.00000
  Tb1 Tb 0.91548 0.58272 0.74779 1.00000
  Tb2 Tb 0.75198 0.75198 0.25257 1.00000
  Tb3 Tb 0.08452 0.41728 0.25221 1.00000
  Tb4 Tb 0.58272 0.91548 0.74779 1.00000
  Tb5 Tb 0.24802 0.24802 0.74743 1.00000
  Tb6 Tb 0.41728 0.08452 0.25221 1.00000
  Sm1 Sm 0.16662 0.83338 0.50000 1.00000
  Sm2 Sm 0.83338 0.16662 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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