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La4TbSm2

Alexandria ALEX

Alex-ID: agm003441502 · Space group: Imma (#74)

Basic Information

Formula
La4TbSm2
Alex-ID
agm003441502
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
502.01
ų
Cell a
6.9756
Å
Cell b
9.1776
Å
Cell c
9.1776
Å
α angle
79.13
°
β angle
67.66
°
γ angle
67.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbSm2
La
8.00 · 57.1%
Tb
2.00 · 14.3%
Sm
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
0.2058
eV/atom
Corrected total energy
-64.6970
eV
Raw total energy
-64.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.4776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_950_spg74

Decomposition

La3Tb4Sm La5Sm LaSm

Computed at

2022-02-17 21:31:16.123804

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: agm003441502).

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 agm003441502
data_agm003441502
_cell_length_a     6.97557
_cell_length_b     9.17759
_cell_length_c     9.17759
_cell_angle_alpha  79.13032
_cell_angle_beta   67.66427
_cell_angle_gamma  67.66427
_cell_volume       502.01425
_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 0.14846 0.35419 0.34888 1.00000
  La2 La 0.14846 0.84888 0.85419 1.00000
  La3 La 0.22517 0.24347 0.74347 1.00000
  La4 La 0.78788 0.24347 0.74347 1.00000
  La5 La 0.21212 0.75653 0.25653 1.00000
  La6 La 0.85154 0.15112 0.14581 1.00000
  La7 La 0.77483 0.75653 0.25653 1.00000
  La8 La 0.85154 0.64581 0.65112 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.28289 0.96711 0.46711 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.71711 0.03289 0.53289 1.00000
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