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LaTb3Sm4

Alexandria ALEX

Alex-ID: agm003552263 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
LaTb3Sm4
Alex-ID
agm003552263
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
543.35
ų
Cell a
6.3558
Å
Cell b
7.3562
Å
Cell c
11.6214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3Sm4
La
2.00 · 12.5%
Tb
6.00 · 37.5%
Sm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-74.9176
eV
Raw total energy
-74.9176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
28.3154
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

La3Sm5 Tb2Sm Sm

Computed at

2022-03-22 17:19:04.228153

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: agm003552263).

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 agm003552263
data_agm003552263
_cell_length_a     6.35580
_cell_length_b     7.35619
_cell_length_c     11.62137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.35108
_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 0.14581 0.37528 0.00000 1.00000
  La2 La 0.64581 0.62472 0.50000 1.00000
  Tb1 Tb 0.64829 0.62549 0.00000 1.00000
  Tb2 Tb 0.98052 0.62448 0.25056 1.00000
  Tb3 Tb 0.48052 0.37552 0.24944 1.00000
  Tb4 Tb 0.14829 0.37451 0.50000 1.00000
  Tb5 Tb 0.48052 0.37552 0.75056 1.00000
  Tb6 Tb 0.98052 0.62448 0.74944 1.00000
  Sm1 Sm 0.14620 0.87371 0.00000 1.00000
  Sm2 Sm 0.65025 0.12487 0.00000 1.00000
  Sm3 Sm 0.98184 0.12531 0.25255 1.00000
  Sm4 Sm 0.48184 0.87469 0.24745 1.00000
  Sm5 Sm 0.15025 0.87513 0.50000 1.00000
  Sm6 Sm 0.64620 0.12629 0.50000 1.00000
  Sm7 Sm 0.48184 0.87469 0.75255 1.00000
  Sm8 Sm 0.98184 0.12531 0.74745 1.00000
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