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DySi2TcNi

Alexandria ALEX

Alex-ID: agm005018804 · Space group: I-4m2 (#119)

Basic Information

Formula
DySi2TcNi
Alex-ID
agm005018804
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
80.79
ų
Cell a
4.0304
Å
Cell b
4.0304
Å
Cell c
5.7320
Å
α angle
110.58
°
β angle
110.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySi2TcNi
Dy
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.7553
eV/atom
Corrected total energy
-35.3762
eV
Raw total energy
-35.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
2.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Dy(SiTc2)2 Dy2Si4Tc3 Dy(SiNi)2

Computed at

2022-08-04 18:13:19.750362

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: agm005018804).

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 agm005018804
data_agm005018804
_cell_length_a     4.03038
_cell_length_b     4.03038
_cell_length_c     5.73195
_cell_angle_alpha  110.58347
_cell_angle_beta   110.58347
_cell_angle_gamma  90.00000
_cell_volume       80.78550
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.62464 0.62464 0.24928 1.00000
  Si2 Si 0.37536 0.37536 0.75072 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
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