Navigation

HEAS Data Platform · Materials Science Database

Dy3Ho(CrN2)4

Alexandria ALEX

Alex-ID: agm044058764 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy3Ho(CrN2)4
Alex-ID
agm044058764
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.21
ų
Cell a
6.2907
Å
Cell b
6.2907
Å
Cell c
6.2907
Å
α angle
62.08
°
β angle
62.08
°
γ angle
62.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho(CrN2)4
Dy
3.00 · 18.8%
Ho
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-1.1783
eV/atom
Corrected total energy
-139.3561
eV
Raw total energy
-139.3561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
7.8074
Total magnetisation
10.9591
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyHo4N5 Dy4HoN5 CrN

Computed at

2024-08-14 23:58:17.560408

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: agm044058764).

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 agm044058764
data_agm044058764
_cell_length_a     6.29073
_cell_length_b     6.29073
_cell_length_c     6.29073
_cell_angle_alpha  62.07753
_cell_angle_beta   62.07753
_cell_angle_gamma  62.07753
_cell_volume       184.20621
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26133 0.26133 0.76291 1.00000
  N2 N 0.26133 0.76291 0.26133 1.00000
  N3 N 0.23798 0.23798 0.23798 1.00000
  N4 N 0.76291 0.26133 0.26133 1.00000
  N5 N 0.23709 0.73867 0.73867 1.00000
  N6 N 0.76202 0.76202 0.76202 1.00000
  N7 N 0.73867 0.23709 0.73867 1.00000
  N8 N 0.73867 0.73867 0.23709 1.00000
Get direct link