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Dy2TcN4

Alexandria ALEX

Alex-ID: agm003449342 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy2TcN4
Alex-ID
agm003449342
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.31
ų
Cell a
5.8033
Å
Cell b
5.7976
Å
Cell c
6.4925
Å
α angle
90.00
°
β angle
107.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TcN4
Dy
4.00 · 28.6%
Tc
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-1.0502
eV/atom
Corrected total energy
-117.4694
eV
Raw total energy
-117.4694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1153_spg11

Decomposition

DyN6 DyTcN2 DyN

Computed at

2022-02-18 08:29:36.825838

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: agm003449342).

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 agm003449342
data_agm003449342
_cell_length_a     5.80327
_cell_length_b     5.79762
_cell_length_c     6.49248
_cell_angle_alpha  90.00000
_cell_angle_beta   107.51341
_cell_angle_gamma  90.00000
_cell_volume       208.31497
_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 0.66946 0.75000 0.03602 1.00000
  Dy2 Dy 0.33054 0.25000 0.96398 1.00000
  Dy3 Dy 0.26699 0.25000 0.44307 1.00000
  Dy4 Dy 0.73301 0.75000 0.55693 1.00000
  Tc1 Tc 0.21022 0.75000 0.18670 1.00000
  Tc2 Tc 0.78978 0.25000 0.81330 1.00000
  N1 N 0.45655 0.51390 0.24607 1.00000
  N2 N 0.03221 0.75000 0.90855 1.00000
  N3 N 0.96779 0.25000 0.09145 1.00000
  N4 N 0.45655 0.98610 0.24607 1.00000
  N5 N 0.98136 0.25000 0.63893 1.00000
  N6 N 0.54345 0.01390 0.75393 1.00000
  N7 N 0.54345 0.48610 0.75393 1.00000
  N8 N 0.01864 0.75000 0.36107 1.00000
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