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Y(TcGe)2

Alexandria ALEX

Alex-ID: agm003387294 · Space group: C2/c (#15)

Basic Information

Formula
Y(TcGe)2
Alex-ID
agm003387294
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.62
ų
Cell a
6.3475
Å
Cell b
6.3475
Å
Cell c
6.2403
Å
α angle
109.20
°
β angle
109.20
°
γ angle
105.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TcGe)2
Y
2.00 · 20.0%
Tc
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3427
eV/atom
Formation energy
-0.1735
eV/atom
Corrected total energy
-74.5943
eV
Raw total energy
-74.5943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.3515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1405_spg15

Decomposition

Y2Tc3Ge4 Y(Tc2Ge)2

Computed at

2022-02-10 16:05:18.820953

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: agm003387294).

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 agm003387294
data_agm003387294
_cell_length_a     6.34752
_cell_length_b     6.34752
_cell_length_c     6.24034
_cell_angle_alpha  109.20222
_cell_angle_beta   109.20222
_cell_angle_gamma  105.38411
_cell_volume       203.62207
_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
  Y1 Y 0.10605 0.89395 0.25000 1.00000
  Y2 Y 0.89395 0.10605 0.75000 1.00000
  Tc1 Tc 0.75253 0.54481 0.50521 1.00000
  Tc2 Tc 0.45519 0.24747 0.99479 1.00000
  Tc3 Tc 0.54481 0.75253 0.00521 1.00000
  Tc4 Tc 0.24747 0.45519 0.49479 1.00000
  Ge1 Ge 0.39421 0.60579 0.25000 1.00000
  Ge2 Ge 0.81178 0.18822 0.25000 1.00000
  Ge3 Ge 0.18822 0.81178 0.75000 1.00000
  Ge4 Ge 0.60579 0.39421 0.75000 1.00000
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