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La6TbSm2Th

Alexandria ALEX

Alex-ID: agm004987752 · Space group: C2/m (#12)

Basic Information

Formula
La6TbSm2Th
Alex-ID
agm004987752
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.84
ų
Cell a
9.2825
Å
Cell b
6.9641
Å
Cell c
6.7581
Å
α angle
121.01
°
β angle
105.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6TbSm2Th
La
6.00 · 60.0%
Tb
1.00 · 10.0%
Sm
2.00 · 20.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
0.1947
eV/atom
Corrected total energy
-49.1193
eV
Raw total energy
-49.1193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_398_spg1

Decomposition

La3Tb4Sm La5Sm LaSm LaTh4

Computed at

2022-07-24 16:31:31.360081

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: agm004987752).

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 agm004987752
data_agm004987752
_cell_length_a     9.28247
_cell_length_b     6.96410
_cell_length_c     6.75810
_cell_angle_alpha  121.01359
_cell_angle_beta   105.87497
_cell_angle_gamma  90.00000
_cell_volume       354.83566
_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 0.41451 0.62613 0.25226 1.00000
  La2 La 0.19375 0.04047 0.60788 1.00000
  La3 La 0.80625 0.43259 0.39212 1.00000
  La4 La 0.19375 0.56741 0.60788 1.00000
  La5 La 0.80625 0.95953 0.39212 1.00000
  La6 La 0.58549 0.37387 0.74774 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.17429 0.07150 0.14300 1.00000
  Sm2 Sm 0.82571 0.92850 0.85700 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
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