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Dy(Tc3B2)2

Alexandria ALEX

Alex-ID: agm003661791 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Tc3B2)2
Alex-ID
agm003661791
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
133.99
ų
Cell a
5.7835
Å
Cell b
5.7835
Å
Cell c
5.7835
Å
α angle
87.76
°
β angle
121.30
°
γ angle
121.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Tc3B2)2
Dy
1.00 · 9.1%
Tc
6.00 · 54.5%
B
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2455
eV/atom
Formation energy
-0.1535
eV/atom
Corrected total energy
-95.1981
eV
Raw total energy
-95.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4778
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

DyTcB2 Tc7B3 DyTc2

Computed at

2022-04-08 10:24:17.067407

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: agm003661791).

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 agm003661791
data_agm003661791
_cell_length_a     5.78348
_cell_length_b     5.78348
_cell_length_c     5.78348
_cell_angle_alpha  87.75919
_cell_angle_beta   121.30206
_cell_angle_gamma  121.30206
_cell_volume       133.98601
_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
  Tc1 Tc 0.00000 0.91587 0.52833 1.00000
  Tc2 Tc 0.00000 0.52833 0.91587 1.00000
  Tc3 Tc 0.61247 0.08413 0.08413 1.00000
  Tc4 Tc 0.50000 0.00000 0.50000 1.00000
  Tc5 Tc 0.38753 0.47167 0.47167 1.00000
  Tc6 Tc 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.29821 0.57647 1.00000
  B2 B 0.72174 0.42353 0.42353 1.00000
  B3 B 0.00000 0.57647 0.29821 1.00000
  B4 B 0.27826 0.70179 0.70179 1.00000
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