LaTh4(GeRu)10

Alexandria ALEX

Alex-ID: agm021193753 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

LaTh4(GeRu)10

Alex-ID

agm021193753

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

465.39

Å³

Cell a

25.2858

Cell b

25.2858

Cell c

25.2858

α angle

170.23

β angle

170.23

γ angle

13.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LaTh4(GeRu)10

1.00 · 4.0%

4.00 · 16.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7012

eV/atom

Corrected total energy

-191.0800

Raw total energy

-191.0800

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.7016

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

LaTh4(GeRu)10

Computed at

2024-12-29 11:03:44.135486

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: agm021193753).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021193753
data_agm021193753
_cell_length_a     25.28576
_cell_length_b     25.28576
_cell_length_c     25.28576
_cell_angle_alpha  170.23152
_cell_angle_beta   170.23152
_cell_angle_gamma  13.83155
_cell_volume       465.38527
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.60060 0.60060 0.00000 1.00000
  Th2 Th 0.20035 0.20035 0.00000 1.00000
  Th3 Th 0.79965 0.79965 0.00000 1.00000
  Th4 Th 0.39940 0.39940 0.00000 1.00000
  Ge1 Ge 0.52729 0.52729 0.00000 1.00000
  Ge2 Ge 0.12668 0.12668 0.00000 1.00000
  Ge3 Ge 0.72617 0.72617 0.00000 1.00000
  Ge4 Ge 0.32570 0.32570 0.00000 1.00000
  Ge5 Ge 0.92531 0.92531 0.00000 1.00000
  Ge6 Ge 0.07469 0.07469 0.00000 1.00000
  Ge7 Ge 0.67430 0.67430 0.00000 1.00000
  Ge8 Ge 0.27383 0.27383 0.00000 1.00000
  Ge9 Ge 0.87332 0.87332 0.00000 1.00000
  Ge10 Ge 0.47271 0.47271 0.00000 1.00000
  Ru1 Ru 0.55142 0.05142 0.50000 1.00000
  Ru2 Ru 0.15050 0.65050 0.50000 1.00000
  Ru3 Ru 0.75000 0.25000 0.50000 1.00000
  Ru4 Ru 0.34950 0.84950 0.50000 1.00000
  Ru5 Ru 0.94858 0.44858 0.50000 1.00000
  Ru6 Ru 0.05142 0.55142 0.50000 1.00000
  Ru7 Ru 0.65050 0.15050 0.50000 1.00000
  Ru8 Ru 0.25000 0.75000 0.50000 1.00000
  Ru9 Ru 0.84950 0.34950 0.50000 1.00000
  Ru10 Ru 0.44858 0.94858 0.50000 1.00000

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