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La2Sm5Tm12

Alexandria ALEX

Alex-ID: agm005658920 · Space group: P-1 (#2)

Basic Information

Formula
La2Sm5Tm12
Alex-ID
agm005658920
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
618.23
ų
Cell a
6.6754
Å
Cell b
13.6272
Å
Cell c
15.3388
Å
α angle
152.32
°
β angle
89.23
°
γ angle
98.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm5Tm12
La
2.00 · 10.5%
Sm
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
0.0877
eV/atom
Corrected total energy
-85.4651
eV
Raw total energy
-85.4651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_419_spg2

Decomposition

La3Sm5 Sm2Tm7 LaTm2

Computed at

2023-06-26 01:19:42.166314

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: agm005658920).

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 agm005658920
data_agm005658920
_cell_length_a     6.67537
_cell_length_b     13.62716
_cell_length_c     15.33882
_cell_angle_alpha  152.31646
_cell_angle_beta   89.23215
_cell_angle_gamma  98.71172
_cell_volume       618.23016
_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 0.86635 0.17252 0.08101 1.00000
  La2 La 0.13365 0.82748 0.91899 1.00000
  Sm1 Sm 0.13292 0.32466 0.40339 1.00000
  Sm2 Sm 0.45379 0.75122 0.25580 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.54621 0.24878 0.74420 1.00000
  Sm5 Sm 0.86708 0.67534 0.59661 1.00000
  Tm1 Tm 0.82198 0.78790 0.09670 1.00000
  Tm2 Tm 0.27058 0.60223 0.93205 1.00000
  Tm3 Tm 0.57925 0.64701 0.77270 1.00000
  Tm4 Tm 0.17321 0.70531 0.41984 1.00000
  Tm5 Tm 0.70195 0.85018 0.54949 1.00000
  Tm6 Tm 0.41043 0.85756 0.73297 1.00000
  Tm7 Tm 0.58957 0.14244 0.26703 1.00000
  Tm8 Tm 0.82679 0.29469 0.58016 1.00000
  Tm9 Tm 0.29805 0.14982 0.45051 1.00000
  Tm10 Tm 0.72942 0.39777 0.06795 1.00000
  Tm11 Tm 0.42075 0.35299 0.22730 1.00000
  Tm12 Tm 0.17802 0.21210 0.90330 1.00000
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