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DyReTc2

Alexandria ALEX

Alex-ID: agm005683320 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
DyReTc2
Alex-ID
agm005683320
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
382.03
ų
Cell a
9.1750
Å
Cell b
9.1758
Å
Cell c
6.6942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyReTc2
Dy
4.00 · 25.0%
Re
4.00 · 25.0%
Tc
8.00 · 50.0%

Energy & Stability

Energy above hull
1.0229
eV/atom
Formation energy
0.8704
eV/atom
Corrected total energy
-137.2082
eV
Raw total energy
-137.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.6337
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_9009_spg74

Decomposition

Dy2Re3Tc Tc DyTc2

Computed at

2023-07-14 18:03:04.402889

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: agm005683320).

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 agm005683320
data_agm005683320
_cell_length_a     9.17499
_cell_length_b     9.17577
_cell_length_c     6.69423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.32279
_cell_volume       382.02646
_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 0.25000 0.62485 1.00000
  Dy2 Dy 0.50000 0.75000 0.12506 1.00000
  Dy3 Dy 0.00000 0.75000 0.37515 1.00000
  Dy4 Dy 0.50000 0.25000 0.87494 1.00000
  Re1 Re 0.50000 0.75000 0.62507 1.00000
  Re2 Re 0.50000 0.25000 0.37493 1.00000
  Re3 Re 0.00000 0.25000 0.12480 1.00000
  Re4 Re 0.00000 0.75000 0.87520 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Tc3 Tc 0.25028 0.75033 0.75025 1.00000
  Tc4 Tc 0.74972 0.24967 0.24975 1.00000
  Tc5 Tc 0.74972 0.74967 0.75025 1.00000
  Tc6 Tc 0.25028 0.25033 0.24975 1.00000
  Tc7 Tc 0.00000 0.50000 0.00000 1.00000
  Tc8 Tc 0.50000 0.00000 0.50000 1.00000
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