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LaTb2(SmDy)2

Alexandria ALEX

Alex-ID: agm004557258 · Space group: Immm (#71)

Basic Information

Formula
LaTb2(SmDy)2
Alex-ID
agm004557258
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.05
ų
Cell a
3.4946
Å
Cell b
12.8414
Å
Cell c
5.3623
Å
α angle
77.95
°
β angle
90.00
°
γ angle
97.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(SmDy)2
La
1.00 · 14.3%
Tb
2.00 · 28.6%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.1258
eV/atom
Corrected total energy
-31.9661
eV
Raw total energy
-31.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6727
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D2_330_spg71

Decomposition

La3Tb4Sm LaTb4Sm3 La3Sm5 Tb(SmDy3)2

Computed at

2022-06-22 05:30:03.162371

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: agm004557258).

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 agm004557258
data_agm004557258
_cell_length_a     3.49459
_cell_length_b     12.84140
_cell_length_c     5.36233
_cell_angle_alpha  77.95491
_cell_angle_beta   90.00000
_cell_angle_gamma  97.82033
_cell_volume       233.04956
_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 0.50000 1.00000
  Tb1 Tb 0.92182 0.84364 0.07824 1.00000
  Tb2 Tb 0.07818 0.15636 0.92176 1.00000
  Sm1 Sm 0.78668 0.57337 0.21352 1.00000
  Sm2 Sm 0.21332 0.42663 0.78648 1.00000
  Dy1 Dy 0.35908 0.71816 0.64083 1.00000
  Dy2 Dy 0.64092 0.28184 0.35917 1.00000
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