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La3Tm3Sb2Ru

Alexandria ALEX

Alex-ID: agm033379876 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Tm3Sb2Ru
Alex-ID
agm033379876
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
262.99
ų
Cell a
8.3854
Å
Cell b
8.3854
Å
Cell c
4.3188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tm3Sb2Ru
La
3.00 · 33.3%
Tm
3.00 · 33.3%
Sb
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.7334
eV/atom
Corrected total energy
-52.3177
eV
Raw total energy
-52.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1836
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

La5Sb3 La4Sb3 Tm3Ru

Computed at

2025-01-06 22:29:28

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: agm033379876).

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 agm033379876
data_agm033379876
_cell_length_a     8.38538
_cell_length_b     8.38538
_cell_length_c     4.31885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.99283
_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 0.39989 0.39989 0.00000 1.00000
  La2 La 0.60011 0.00000 0.00000 1.00000
  La3 La 0.00000 0.60011 0.00000 1.00000
  Tm1 Tm 0.00000 0.22768 0.50000 1.00000
  Tm2 Tm 0.22768 0.00000 0.50000 1.00000
  Tm3 Tm 0.77232 0.77232 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.50000 1.00000
  Sb2 Sb 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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