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TmGeRu

Alexandria ALEX

Alex-ID: agm005588674 · Space group: Cmcm (#63)

Basic Information

Formula
TmGeRu
Alex-ID
agm005588674
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
111.09
ų
Cell a
3.5251
Å
Cell b
5.6293
Å
Cell c
5.8944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGeRu
Tm
2.00 · 33.3%
Ge
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.7306
eV/atom
Corrected total energy
-41.1133
eV
Raw total energy
-41.1132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_69_spg63

Decomposition

TmGeRu

Computed at

2023-06-17 12:15:37.801886

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: agm005588674).

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 agm005588674
data_agm005588674
_cell_length_a     3.52507
_cell_length_b     5.62928
_cell_length_c     5.89444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.24620
_cell_volume       111.08580
_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 0.67478 0.34956 0.25000 1.00000
  Tm2 Tm 0.32522 0.65044 0.75000 1.00000
  Ge1 Ge 0.60645 0.21291 0.75000 1.00000
  Ge2 Ge 0.39355 0.78709 0.25000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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