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DyTcGe

Alexandria ALEX

Alex-ID: agm005676504 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyTcGe
Alex-ID
agm005676504
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.70
ų
Cell a
4.0779
Å
Cell b
4.0779
Å
Cell c
7.6985
Å
α angle
105.36
°
β angle
105.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTcGe
Dy
2.00 · 33.3%
Tc
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.5511
eV/atom
Corrected total energy
-42.4810
eV
Raw total energy
-42.4810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
6.5933
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Dy(Tc2Ge)2 Dy4Ge3 Tc

Computed at

2023-06-17 12:38:44.345539

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: agm005676504).

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 agm005676504
data_agm005676504
_cell_length_a     4.07790
_cell_length_b     4.07790
_cell_length_c     7.69849
_cell_angle_alpha  105.35808
_cell_angle_beta   105.35809
_cell_angle_gamma  90.00000
_cell_volume       118.70100
_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
  Dy1 Dy 0.65950 0.65950 0.31900 1.00000
  Dy2 Dy 0.34050 0.34050 0.68100 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.11868 0.11868 0.23735 1.00000
  Ge2 Ge 0.88132 0.88132 0.76265 1.00000
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