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Dy3Tm3TcAu2

Alexandria ALEX

Alex-ID: agm040282848 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Dy3Tm3TcAu2
Alex-ID
agm040282848
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
227.65
ų
Cell a
7.5219
Å
Cell b
7.5219
Å
Cell c
4.6460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm3TcAu2
Dy
3.00 · 33.3%
Tm
3.00 · 33.3%
Tc
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4845
eV/atom
Corrected total energy
-48.5065
eV
Raw total energy
-48.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

DyTm2Tc Dy2Au DyTmAu TmTc2

Computed at

2024-10-26 06:10:35.674440

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: agm040282848).

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 agm040282848
data_agm040282848
_cell_length_a     7.52190
_cell_length_b     7.52190
_cell_length_c     4.64604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.65043
_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 0.40005 0.40005 0.00000 1.00000
  Dy2 Dy 0.59995 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.59995 0.00000 1.00000
  Tm1 Tm 0.00000 0.25057 0.50000 1.00000
  Tm2 Tm 0.25057 0.00000 0.50000 1.00000
  Tm3 Tm 0.74943 0.74943 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.50000 1.00000
  Au2 Au 0.33333 0.66667 0.50000 1.00000
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