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La4Tm(SiRu)10

Alexandria ALEX

Alex-ID: agm021006264 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Tm(SiRu)10
Alex-ID
agm021006264
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
441.07
ų
Cell a
24.8968
Å
Cell b
24.8968
Å
Cell c
24.8968
Å
α angle
170.27
°
β angle
170.27
°
γ angle
13.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tm(SiRu)10
La
4.00 · 16.0%
Tm
1.00 · 4.0%
Si
10.00 · 40.0%
Ru
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.8931
eV/atom
Corrected total energy
-193.4980
eV
Raw total energy
-193.4980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Tm(SiRu)2 La(SiRu)2

Computed at

2025-01-11 05:00:40.397147

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: agm021006264).

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 agm021006264
data_agm021006264
_cell_length_a     24.89677
_cell_length_b     24.89677
_cell_length_c     24.89677
_cell_angle_alpha  170.26674
_cell_angle_beta   170.26674
_cell_angle_gamma  13.78156
_cell_volume       441.06972
_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 0.59818 0.59818 0.00000 1.00000
  La2 La 0.19943 0.19943 0.00000 1.00000
  La3 La 0.80057 0.80057 0.00000 1.00000
  La4 La 0.40182 0.40182 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52500 0.52500 0.00000 1.00000
  Si2 Si 0.12593 0.12593 0.00000 1.00000
  Si3 Si 0.72729 0.72729 0.00000 1.00000
  Si4 Si 0.32863 0.32863 0.00000 1.00000
  Si5 Si 0.92978 0.92978 0.00000 1.00000
  Si6 Si 0.07022 0.07022 0.00000 1.00000
  Si7 Si 0.67137 0.67137 0.00000 1.00000
  Si8 Si 0.27271 0.27271 0.00000 1.00000
  Si9 Si 0.87407 0.87407 0.00000 1.00000
  Si10 Si 0.47500 0.47500 0.00000 1.00000
  Ru1 Ru 0.54737 0.04737 0.50000 1.00000
  Ru2 Ru 0.14866 0.64866 0.50000 1.00000
  Ru3 Ru 0.75000 0.25000 0.50000 1.00000
  Ru4 Ru 0.35134 0.85134 0.50000 1.00000
  Ru5 Ru 0.95263 0.45263 0.50000 1.00000
  Ru6 Ru 0.04737 0.54737 0.50000 1.00000
  Ru7 Ru 0.64866 0.14866 0.50000 1.00000
  Ru8 Ru 0.25000 0.75000 0.50000 1.00000
  Ru9 Ru 0.85134 0.35134 0.50000 1.00000
  Ru10 Ru 0.45263 0.95263 0.50000 1.00000
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