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La3Tb(SmDy3)2

Alexandria ALEX

Alex-ID: agm004655950 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb(SmDy3)2
Alex-ID
agm004655950
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.77
ų
Cell a
6.2669
Å
Cell b
6.2669
Å
Cell c
11.8811
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb(SmDy3)2
La
3.00 · 25.0%
Tb
1.00 · 8.3%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-56.2634
eV
Raw total energy
-56.2634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
15.5686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb(SmDy3)2 La

Computed at

2022-06-27 17:14:13.891598

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: agm004655950).

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 agm004655950
data_agm004655950
_cell_length_a     6.26692
_cell_length_b     6.26692
_cell_length_c     11.88112
_cell_angle_alpha  95.03476
_cell_angle_beta   95.03476
_cell_angle_gamma  120.01469
_cell_volume       397.77234
_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 0.16687 0.83313 0.50000 1.00000
  La2 La 0.83313 0.16687 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33347 0.66653 0.00000 1.00000
  Sm2 Sm 0.66653 0.33347 0.00000 1.00000
  Dy1 Dy 0.91824 0.58521 0.75390 1.00000
  Dy2 Dy 0.74882 0.74882 0.24625 1.00000
  Dy3 Dy 0.08176 0.41479 0.24610 1.00000
  Dy4 Dy 0.58521 0.91824 0.75390 1.00000
  Dy5 Dy 0.25118 0.25118 0.75375 1.00000
  Dy6 Dy 0.41479 0.08176 0.24610 1.00000
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