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Y4TcGe

Alexandria ALEX

Alex-ID: agm005800533 · Space group: C2/c (#15)

Basic Information

Formula
Y4TcGe
Alex-ID
agm005800533
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
319.80
ų
Cell a
6.3155
Å
Cell b
7.9816
Å
Cell c
7.9904
Å
α angle
111.45
°
β angle
107.12
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TcGe
Y
8.00 · 66.7%
Tc
2.00 · 16.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.3599
eV/atom
Corrected total energy
-85.9901
eV
Raw total energy
-85.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
12.5031
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Y3Tc Y5Ge3 YTc2

Computed at

2023-07-28 12:24:21.388090

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: agm005800533).

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 agm005800533
data_agm005800533
_cell_length_a     6.31549
_cell_length_b     7.98158
_cell_length_c     7.99040
_cell_angle_alpha  111.44736
_cell_angle_beta   107.12053
_cell_angle_gamma  107.06036
_cell_volume       319.79832
_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 0.79281 0.64379 0.77353 1.00000
  Y2 Y 0.09010 0.94674 0.29808 1.00000
  Y3 Y 0.70741 0.22638 0.35586 1.00000
  Y4 Y 0.41007 0.70162 0.05288 1.00000
  Y5 Y 0.58993 0.29838 0.94712 1.00000
  Y6 Y 0.29259 0.77362 0.64414 1.00000
  Y7 Y 0.90990 0.05326 0.70192 1.00000
  Y8 Y 0.20719 0.35621 0.22647 1.00000
  Tc1 Tc 0.24996 0.00105 0.99901 1.00000
  Tc2 Tc 0.75004 0.99895 0.00099 1.00000
  Ge1 Ge 0.75015 0.63257 0.36778 1.00000
  Ge2 Ge 0.24985 0.36743 0.63222 1.00000
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