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La3Tb3Sm4

Alexandria ALEX

Alex-ID: agm005688983 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Tb3Sm4
Alex-ID
agm005688983
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
350.93
ų
Cell a
3.8027
Å
Cell b
9.6066
Å
Cell c
9.6066
Å
α angle
89.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb3Sm4
La
3.00 · 30.0%
Tb
3.00 · 30.0%
Sm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
0.0882
eV/atom
Corrected total energy
-46.6910
eV
Raw total energy
-46.6910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.5471
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

LaTb4Sm3 La3Tb4Sm La3Sm5

Computed at

2023-06-29 08:39:33.193555

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: agm005688983).

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 agm005688983
data_agm005688983
_cell_length_a     3.80267
_cell_length_b     9.60661
_cell_length_c     9.60661
_cell_angle_alpha  89.77432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.93400
_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 0.50566 0.00310 1.00000
  La2 La 0.00000 0.99690 0.49434 1.00000
  La3 La 0.50000 0.17153 0.82847 1.00000
  Tb1 Tb 0.50000 0.82798 0.17202 1.00000
  Tb2 Tb 0.50000 0.33069 0.32856 1.00000
  Tb3 Tb 0.50000 0.67144 0.66931 1.00000
  Sm1 Sm 0.00000 0.62639 0.37361 1.00000
  Sm2 Sm 0.00000 0.37659 0.62341 1.00000
  Sm3 Sm 0.00000 0.86912 0.87630 1.00000
  Sm4 Sm 0.00000 0.12370 0.13088 1.00000
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