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LaTb5SmTh2

Alexandria ALEX

Alex-ID: agm005177322 · Space group: I4/mcm (#140)

Basic Information

Formula
LaTb5SmTh2
Alex-ID
agm005177322
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
612.92
ų
Cell a
8.9277
Å
Cell b
8.9277
Å
Cell c
9.9493
Å
α angle
116.66
°
β angle
116.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5SmTh2
La
2.00 · 11.1%
Tb
10.00 · 55.6%
Sm
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3234
eV/atom
Formation energy
0.3161
eV/atom
Corrected total energy
-89.6255
eV
Raw total energy
-89.6255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7338
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

LaTb4Sm3 La3Tb4Sm Tb2Th La3Sm5

Computed at

2023-01-08 08:19:18.242366

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: agm005177322).

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 agm005177322
data_agm005177322
_cell_length_a     8.92770
_cell_length_b     8.92770
_cell_length_c     9.94930
_cell_angle_alpha  116.65772
_cell_angle_beta   116.65772
_cell_angle_gamma  90.00000
_cell_volume       612.92470
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92972 0.42972 0.27124 1.00000
  Tb2 Tb 0.65848 0.15848 0.72876 1.00000
  Tb3 Tb 0.07028 0.57028 0.72876 1.00000
  Tb4 Tb 0.15848 0.07028 0.72876 1.00000
  Tb5 Tb 0.57028 0.65848 0.72876 1.00000
  Tb6 Tb 0.84152 0.92972 0.27124 1.00000
  Tb7 Tb 0.42972 0.34152 0.27124 1.00000
  Tb8 Tb 0.34152 0.84152 0.27124 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11896 0.38104 0.00000 1.00000
  Th2 Th 0.61896 0.11896 0.00000 1.00000
  Th3 Th 0.38104 0.88104 1.00000 1.00000
  Th4 Th 0.88104 0.61896 0.00000 1.00000
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