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DyTc5Mo4

Alexandria ALEX

Alex-ID: agm063070549 · Space group: P4/mmm (#123)

Basic Information

Formula
DyTc5Mo4
Alex-ID
agm063070549
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.16
ų
Cell a
3.1500
Å
Cell b
3.1500
Å
Cell c
16.3434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTc5Mo4
Dy
1.00 · 10.0%
Tc
5.00 · 50.0%
Mo
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
0.0350
eV/atom
Corrected total energy
-99.4083
eV
Raw total energy
-99.4083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.7879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_125_spg38

Decomposition

DyTc2 Tc Mo

Computed at

2024-10-22 10:23:37.630645

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: agm063070549).

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 agm063070549
data_agm063070549
_cell_length_a     3.14996
_cell_length_b     3.14996
_cell_length_c     16.34338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.16344
_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 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.12455 1.00000
  Tc2 Tc 0.00000 0.00000 0.31348 1.00000
  Tc3 Tc 0.00000 0.00000 0.50000 1.00000
  Tc4 Tc 0.00000 0.00000 0.68652 1.00000
  Tc5 Tc 0.00000 0.00000 0.87545 1.00000
  Mo1 Mo 0.50000 0.50000 0.21015 1.00000
  Mo2 Mo 0.50000 0.50000 0.40349 1.00000
  Mo3 Mo 0.50000 0.50000 0.59651 1.00000
  Mo4 Mo 0.50000 0.50000 0.78985 1.00000
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