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Tm4GaGe4Ru

Alexandria ALEX

Alex-ID: agm022069932 · Space group: C2/m (#12)

Basic Information

Formula
Tm4GaGe4Ru
Alex-ID
agm022069932
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.85
ų
Cell a
10.1934
Å
Cell b
10.1934
Å
Cell c
10.0805
Å
α angle
74.93
°
β angle
105.07
°
γ angle
156.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4GaGe4Ru
Tm
8.00 · 40.0%
Ga
2.00 · 10.0%
Ge
8.00 · 40.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.7679
eV/atom
Corrected total energy
-112.6783
eV
Raw total energy
-112.6783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
9.0721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_11_spg12

Decomposition

Tm3Ge3Ru TmGe2Ru Tm3Ga3Ge2Ru TmGe

Computed at

2024-12-03 04:21:46

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: agm022069932).

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 agm022069932
data_agm022069932
_cell_length_a     10.19336
_cell_length_b     10.19336
_cell_length_c     10.08049
_cell_angle_alpha  74.92868
_cell_angle_beta   105.07132
_cell_angle_gamma  156.11475
_cell_volume       408.84989
_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
  Tm1 Tm 0.72124 0.27876 0.34140 1.00000
  Tm2 Tm 0.27876 0.72124 0.65860 1.00000
  Tm3 Tm 0.62587 0.37413 0.99110 1.00000
  Tm4 Tm 0.37413 0.62587 0.00890 1.00000
  Tm5 Tm 0.62388 0.37612 0.64002 1.00000
  Tm6 Tm 0.37612 0.62388 0.35998 1.00000
  Tm7 Tm 0.45832 0.54168 0.72325 1.00000
  Tm8 Tm 0.54168 0.45832 0.27675 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.94164 0.05836 0.22056 1.00000
  Ge2 Ge 0.05836 0.94164 0.77944 1.00000
  Ge3 Ge 0.86954 0.13046 0.81127 1.00000
  Ge4 Ge 0.13046 0.86954 0.18873 1.00000
  Ge5 Ge 0.85748 0.14252 0.54497 1.00000
  Ge6 Ge 0.14252 0.85748 0.45503 1.00000
  Ge7 Ge 0.19439 0.80561 0.85232 1.00000
  Ge8 Ge 0.80561 0.19439 0.14768 1.00000
  Ru1 Ru 0.75882 0.24118 0.88761 1.00000
  Ru2 Ru 0.24118 0.75882 0.11239 1.00000
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