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La2Tb7Sm3

Alexandria ALEX

Alex-ID: agm024990254 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb7Sm3
Alex-ID
agm024990254
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.44
ų
Cell a
17.5378
Å
Cell b
17.5378
Å
Cell c
6.2435
Å
α angle
86.57
°
β angle
93.43
°
γ angle
168.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb7Sm3
La
2.00 · 16.7%
Tb
7.00 · 58.3%
Sm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-56.3111
eV
Raw total energy
-56.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
16.1534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

LaTb4Sm3 La3Tb4Sm Tb2Sm

Computed at

2025-02-02 08:11:02

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: agm024990254).

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 agm024990254
data_agm024990254
_cell_length_a     17.53775
_cell_length_b     17.53775
_cell_length_c     6.24346
_cell_angle_alpha  86.57182
_cell_angle_beta   93.42818
_cell_angle_gamma  168.00290
_cell_volume       398.43924
_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 0.66536 0.33464 0.05663 1.00000
  La2 La 0.33464 0.66536 0.94337 1.00000
  Tb1 Tb 0.25004 0.74996 0.24922 1.00000
  Tb2 Tb 0.74996 0.25004 0.75078 1.00000
  Tb3 Tb 0.58219 0.41781 0.36232 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Tb5 Tb 0.41781 0.58219 0.63768 1.00000
  Tb6 Tb 0.91779 0.08221 0.13562 1.00000
  Tb7 Tb 0.08221 0.91779 0.86438 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16587 0.83413 0.55511 1.00000
  Sm3 Sm 0.83413 0.16587 0.44489 1.00000
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