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La9Sm4Th

Alexandria ALEX

Alex-ID: agm006047876 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
La9Sm4Th
Alex-ID
agm006047876
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,029.03
ų
Cell a
11.5964
Å
Cell b
10.1225
Å
Cell c
10.1225
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La9Sm4Th
La
18.00 · 64.3%
Sm
8.00 · 28.6%
Th
2.00 · 7.1%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
0.1476
eV/atom
Corrected total energy
-137.1949
eV
Raw total energy
-137.1949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.5976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_2_spg194

Decomposition

La5Sm LaSm LaTh4

Computed at

2023-08-07 11:05:58.438852

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: agm006047876).

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 agm006047876
data_agm006047876
_cell_length_a     11.59645
_cell_length_b     10.12246
_cell_length_c     10.12246
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1029.02839
_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 0.03568 0.79252 0.58504 1.00000
  La2 La 0.03568 0.79252 0.20748 1.00000
  La3 La 0.03568 0.41496 0.20748 1.00000
  La4 La 0.96432 0.20748 0.41496 1.00000
  La5 La 0.96432 0.20748 0.79252 1.00000
  La6 La 0.96432 0.58504 0.79252 1.00000
  La7 La 0.53568 0.20748 0.41496 1.00000
  La8 La 0.53568 0.20748 0.79252 1.00000
  La9 La 0.53568 0.58504 0.79252 1.00000
  La10 La 0.46432 0.79252 0.58504 1.00000
  La11 La 0.46432 0.79252 0.20748 1.00000
  La12 La 0.46432 0.41496 0.20748 1.00000
  La13 La 0.25000 0.46241 0.92481 1.00000
  La14 La 0.25000 0.46241 0.53759 1.00000
  La15 La 0.25000 0.07519 0.53759 1.00000
  La16 La 0.75000 0.53759 0.07519 1.00000
  La17 La 0.75000 0.53759 0.46241 1.00000
  La18 La 0.75000 0.92481 0.46241 1.00000
  Sm1 Sm 0.25000 0.11201 0.22402 1.00000
  Sm2 Sm 0.25000 0.11201 0.88799 1.00000
  Sm3 Sm 0.25000 0.77598 0.88799 1.00000
  Sm4 Sm 0.75000 0.88799 0.77598 1.00000
  Sm5 Sm 0.75000 0.88799 0.11201 1.00000
  Sm6 Sm 0.75000 0.22402 0.11201 1.00000
  Sm7 Sm 0.00000 0.00000 0.00000 1.00000
  Sm8 Sm 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.66667 0.33333 1.00000
  Th2 Th 0.75000 0.33333 0.66667 1.00000
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