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La2TbSm2

Alexandria ALEX

Alex-ID: agm013608745 · Space group: Immm (#71)

Basic Information

Formula
La2TbSm2
Alex-ID
agm013608745
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.69
ų
Cell a
9.7276
Å
Cell b
9.7276
Å
Cell c
9.7276
Å
α angle
158.25
°
β angle
149.35
°
γ angle
37.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbSm2
La
2.00 · 40.0%
Tb
1.00 · 20.0%
Sm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-23.8206
eV
Raw total energy
-23.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

La3Tb4Sm La3Sm5 LaSm

Computed at

2025-04-16 15:26:52

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: agm013608745).

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 agm013608745
data_agm013608745
_cell_length_a     9.72761
_cell_length_b     9.72761
_cell_length_c     9.72761
_cell_angle_alpha  158.24722
_cell_angle_beta   149.34623
_cell_angle_gamma  37.90267
_cell_volume       173.68633
_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 0.59923 0.09923 0.50000 1.00000
  La2 La 0.40077 0.90077 0.50000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.20110 0.70110 0.50000 1.00000
  Sm2 Sm 0.79890 0.29890 0.50000 1.00000
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