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TmTcGe2Ru

Alexandria ALEX

Alex-ID: agm005016001 · Space group: I-4m2 (#119)

Basic Information

Formula
TmTcGe2Ru
Alex-ID
agm005016001
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
90.00
ų
Cell a
4.2561
Å
Cell b
4.2561
Å
Cell c
5.8088
Å
α angle
111.49
°
β angle
111.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTcGe2Ru
Tm
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.4873
eV/atom
Corrected total energy
-35.7844
eV
Raw total energy
-35.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1183
eV
DOS at Fermi level
4.2444
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Tm(Tc2Ge)2 Tm2Tc3Ge4 Tm(GeRu)2

Computed at

2022-07-04 07:04:48.823928

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: agm005016001).

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 agm005016001
data_agm005016001
_cell_length_a     4.25611
_cell_length_b     4.25611
_cell_length_c     5.80879
_cell_angle_alpha  111.49074
_cell_angle_beta   111.49074
_cell_angle_gamma  90.00000
_cell_volume       89.99939
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62689 0.62689 0.25378 1.00000
  Ge2 Ge 0.37311 0.37311 0.74622 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
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