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Dy4TcAg

Alexandria ALEX

Alex-ID: agm070082296 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Dy4TcAg
Alex-ID
agm070082296
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
318.47
ų
Cell a
7.0866
Å
Cell b
7.0866
Å
Cell c
6.3414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TcAg
Dy
8.00 · 66.7%
Tc
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.1510
eV/atom
Corrected total energy
-65.0764
eV
Raw total energy
-65.0764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.8867
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC4_2425_spg2

Decomposition

Dy4TcAg

Computed at

2024-12-20 16:33:27

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: agm070082296).

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 agm070082296
data_agm070082296
_cell_length_a     7.08661
_cell_length_b     7.08661
_cell_length_c     6.34139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.46520
_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 0.15368 0.69172 0.00000 1.00000
  Dy2 Dy 0.84632 0.30828 0.00000 1.00000
  Dy3 Dy 0.69172 0.84632 0.00000 1.00000
  Dy4 Dy 0.30828 0.15368 0.00000 1.00000
  Dy5 Dy 0.15368 0.30828 0.50000 1.00000
  Dy6 Dy 0.84632 0.69172 0.50000 1.00000
  Dy7 Dy 0.69172 0.15368 0.50000 1.00000
  Dy8 Dy 0.30828 0.84632 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.25000 1.00000
  Tc2 Tc 0.00000 0.00000 0.75000 1.00000
  Ag1 Ag 0.50000 0.50000 0.25000 1.00000
  Ag2 Ag 0.50000 0.50000 0.75000 1.00000
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