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La12Tm7Sc

Alexandria ALEX

Alex-ID: agm005778463 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La12Tm7Sc
Alex-ID
agm005778463
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
691.83
ų
Cell a
6.3166
Å
Cell b
11.4413
Å
Cell c
11.4413
Å
α angle
116.69
°
β angle
100.60
°
γ angle
100.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tm7Sc
La
12.00 · 60.0%
Tm
7.00 · 35.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
0.1654
eV/atom
Corrected total energy
-93.4533
eV
Raw total energy
-93.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.7306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

La7Tm LaTm2 Sc

Computed at

2023-07-16 10:03:03.020484

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: agm005778463).

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 agm005778463
data_agm005778463
_cell_length_a     6.31659
_cell_length_b     11.44131
_cell_length_c     11.44131
_cell_angle_alpha  116.69237
_cell_angle_beta   100.60452
_cell_angle_gamma  100.60452
_cell_volume       691.83413
_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 0.09018 0.59126 0.18268 1.00000
  La2 La 0.09250 0.18268 0.59142 1.00000
  La3 La 0.57111 0.64763 0.99972 1.00000
  La4 La 0.42862 0.99972 0.35209 1.00000
  La5 La 0.50109 0.40858 0.59126 1.00000
  La6 La 0.07652 0.64791 0.64763 1.00000
  La7 La 0.92348 0.35209 0.35237 1.00000
  La8 La 0.49891 0.59142 0.40874 1.00000
  La9 La 0.57138 0.00028 0.64791 1.00000
  La10 La 0.42889 0.35237 0.00028 1.00000
  La11 La 0.90750 0.81732 0.40858 1.00000
  La12 La 0.90982 0.40874 0.81732 1.00000
  Tm1 Tm 0.11013 0.75844 0.99996 1.00000
  Tm2 Tm 0.88983 0.99996 0.24152 1.00000
  Tm3 Tm 0.64831 0.75848 0.75844 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.35169 0.24152 0.24156 1.00000
  Tm6 Tm 0.11017 0.00004 0.75848 1.00000
  Tm7 Tm 0.88987 0.24156 0.00004 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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