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CaDy2RuN4

Alexandria ALEX

Alex-ID: agm004776320 · Space group: Cmcm (#63)

Basic Information

Formula
CaDy2RuN4
Alex-ID
agm004776320
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.24
ų
Cell a
3.4390
Å
Cell b
6.1390
Å
Cell c
11.6070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy2RuN4
Ca
2.00 · 12.5%
Dy
4.00 · 25.0%
Ru
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-1.0756
eV/atom
Corrected total energy
-121.7998
eV
Raw total energy
-121.7998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0697
eV
DOS at Fermi level
2.2756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

CaN2 DyN Ru

Computed at

2022-07-18 03:27:05.477464

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: agm004776320).

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 agm004776320
data_agm004776320
_cell_length_a     3.43905
_cell_length_b     6.13899
_cell_length_c     11.60702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.26610
_cell_volume       235.24186
_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
  Ca1 Ca 0.12775 0.25550 0.75000 1.00000
  Ca2 Ca 0.87225 0.74450 0.25000 1.00000
  Dy1 Dy 0.36851 0.73703 0.53493 1.00000
  Dy2 Dy 0.63149 0.26297 0.03493 1.00000
  Dy3 Dy 0.63149 0.26297 0.46507 1.00000
  Dy4 Dy 0.36851 0.73703 0.96507 1.00000
  Ru1 Ru 0.85782 0.71564 0.75000 1.00000
  Ru2 Ru 0.14218 0.28436 0.25000 1.00000
  N1 N 0.25799 0.51597 0.12553 1.00000
  N2 N 0.74201 0.48403 0.62553 1.00000
  N3 N 0.74201 0.48403 0.87447 1.00000
  N4 N 0.25799 0.51597 0.37447 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43308 0.86615 0.75000 1.00000
  N8 N 0.56692 0.13385 0.25000 1.00000
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