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Dy3Ga9Tc2

Alexandria ALEX

Alex-ID: agm003359367 · Space group: Immm (#71)

Basic Information

Formula
Dy3Ga9Tc2
Alex-ID
agm003359367
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.23
ų
Cell a
4.2512
Å
Cell b
8.1823
Å
Cell c
8.1823
Å
α angle
70.41
°
β angle
74.94
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ga9Tc2
Dy
3.00 · 21.4%
Ga
9.00 · 64.3%
Tc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.4893
eV/atom
Corrected total energy
-68.6576
eV
Raw total energy
-68.6576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
8.1345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Dy4Ga12Tc GaTc2 DyGa2

Computed at

2022-02-04 15:46:45.933739

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: agm003359367).

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 agm003359367
data_agm003359367
_cell_length_a     4.25119
_cell_length_b     8.18226
_cell_length_c     8.18226
_cell_angle_alpha  70.41398
_cell_angle_beta   74.94293
_cell_angle_gamma  74.94293
_cell_volume       254.23258
_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
  Dy2 Dy 0.69889 0.30111 0.30111 1.00000
  Dy3 Dy 0.30111 0.69889 0.69889 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65272 0.98305 0.71152 1.00000
  Ga3 Ga 0.34728 0.01695 0.28848 1.00000
  Ga4 Ga 0.65272 0.71152 0.98305 1.00000
  Ga5 Ga 0.34728 0.28848 0.01695 1.00000
  Ga6 Ga 0.86772 0.84848 0.41607 1.00000
  Ga7 Ga 0.13228 0.15152 0.58393 1.00000
  Ga8 Ga 0.86772 0.41607 0.84848 1.00000
  Ga9 Ga 0.13228 0.58393 0.15152 1.00000
  Tc1 Tc 0.50000 0.32449 0.67551 1.00000
  Tc2 Tc 0.50000 0.67551 0.32449 1.00000
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