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Dy2TcMo3

Alexandria ALEX

Alex-ID: agm005846212 · Space group: R-3m (#166)

Basic Information

Formula
Dy2TcMo3
Alex-ID
agm005846212
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.91
ų
Cell a
5.4848
Å
Cell b
5.4848
Å
Cell c
5.4977
Å
α angle
89.83
°
β angle
119.99
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TcMo3
Dy
2.00 · 33.3%
Tc
1.00 · 16.7%
Mo
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0058
eV/atom
Corrected total energy
-52.0319
eV
Raw total energy
-52.0319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Dy3Tc DyTc2 Mo

Computed at

2023-08-22 19:33:33.188668

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: agm005846212).

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 agm005846212
data_agm005846212
_cell_length_a     5.48482
_cell_length_b     5.48482
_cell_length_c     5.49769
_cell_angle_alpha  89.83220
_cell_angle_beta   119.98848
_cell_angle_gamma  120.12816
_cell_volume       116.91156
_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 0.74835 0.37433 0.12268 1.00000
  Dy2 Dy 0.25165 0.62567 0.87732 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.00000 0.50000 1.00000
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