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LaTm4(GeRu)10

Alexandria ALEX

Alex-ID: agm021002174 · Space group: I4/mmm (#139)

Basic Information

Formula
LaTm4(GeRu)10
Alex-ID
agm021002174
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
450.24
ų
Cell a
24.9041
Å
Cell b
24.9041
Å
Cell c
24.9041
Å
α angle
170.17
°
β angle
170.17
°
γ angle
13.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTm4(GeRu)10
La
1.00 · 4.0%
Tm
4.00 · 16.0%
Ge
10.00 · 40.0%
Ru
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.6383
eV/atom
Corrected total energy
-177.7040
eV
Raw total energy
-177.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Tm(GeRu)2 La(GeRu)2

Computed at

2024-12-29 07:53:59.607614

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: agm021002174).

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 agm021002174
data_agm021002174
_cell_length_a     24.90411
_cell_length_b     24.90411
_cell_length_c     24.90411
_cell_angle_alpha  170.16942
_cell_angle_beta   170.16942
_cell_angle_gamma  13.91970
_cell_volume       450.24396
_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
  Tm1 Tm 0.60160 0.60160 0.00000 1.00000
  Tm2 Tm 0.20047 0.20047 0.00000 1.00000
  Tm3 Tm 0.79953 0.79953 0.00000 1.00000
  Tm4 Tm 0.39840 0.39840 0.00000 1.00000
  Ge1 Ge 0.52777 0.52777 0.00000 1.00000
  Ge2 Ge 0.12731 0.12731 0.00000 1.00000
  Ge3 Ge 0.72615 0.72615 0.00000 1.00000
  Ge4 Ge 0.32498 0.32498 0.00000 1.00000
  Ge5 Ge 0.92389 0.92389 0.00000 1.00000
  Ge6 Ge 0.07611 0.07611 0.00000 1.00000
  Ge7 Ge 0.67502 0.67502 0.00000 1.00000
  Ge8 Ge 0.27385 0.27385 0.00000 1.00000
  Ge9 Ge 0.87269 0.87269 0.00000 1.00000
  Ge10 Ge 0.47223 0.47223 0.00000 1.00000
  Ru1 Ru 0.55238 0.05238 0.50000 1.00000
  Ru2 Ru 0.15118 0.65118 0.50000 1.00000
  Ru3 Ru 0.75000 0.25000 0.50000 1.00000
  Ru4 Ru 0.34882 0.84882 0.50000 1.00000
  Ru5 Ru 0.94762 0.44762 0.50000 1.00000
  Ru6 Ru 0.05238 0.55238 0.50000 1.00000
  Ru7 Ru 0.65118 0.15118 0.50000 1.00000
  Ru8 Ru 0.25000 0.75000 0.50000 1.00000
  Ru9 Ru 0.84882 0.34882 0.50000 1.00000
  Ru10 Ru 0.44762 0.94762 0.50000 1.00000
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