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LaSmTm6

Alexandria ALEX

Alex-ID: agm005751801 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaSmTm6
Alex-ID
agm005751801
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.84
ų
Cell a
6.1557
Å
Cell b
6.1557
Å
Cell c
9.2726
Å
α angle
85.35
°
β angle
117.40
°
γ angle
115.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmTm6
La
1.00 · 12.5%
Sm
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3804
eV/atom
Formation energy
0.3749
eV/atom
Corrected total energy
-33.4809
eV
Raw total energy
-33.4809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
11.9682
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_836_spg12

Decomposition

SmTm15 Sm2Tm7 LaTm2

Computed at

2023-07-24 22:30:11.681109

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: agm005751801).

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 agm005751801
data_agm005751801
_cell_length_a     6.15567
_cell_length_b     6.15567
_cell_length_c     9.27258
_cell_angle_alpha  85.35482
_cell_angle_beta   117.40256
_cell_angle_gamma  115.38579
_cell_volume       278.83555
_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 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.35518 0.45679 0.29656 1.00000
  Tm2 Tm 0.83977 0.94138 0.29656 1.00000
  Tm3 Tm 0.16023 0.05862 0.70344 1.00000
  Tm4 Tm 0.64482 0.54321 0.70344 1.00000
  Tm5 Tm 0.70187 0.37950 0.08136 1.00000
  Tm6 Tm 0.29813 0.62050 0.91864 1.00000
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