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Dy3ErHf2N6

Alexandria ALEX

Alex-ID: agm033950004 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy3ErHf2N6
Alex-ID
agm033950004
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.35
ų
Cell a
7.5275
Å
Cell b
7.5275
Å
Cell c
6.7532
Å
α angle
76.70
°
β angle
103.30
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErHf2N6
Dy
3.00 · 25.0%
Er
1.00 · 8.3%
Hf
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.9710
eV/atom
Corrected total energy
-109.6479
eV
Raw total energy
-109.6479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
1.9366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy3ErHf2N6

Computed at

2024-12-11 03:46:41

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: agm033950004).

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 agm033950004
data_agm033950004
_cell_length_a     7.52753
_cell_length_b     7.52753
_cell_length_c     6.75317
_cell_angle_alpha  76.69977
_cell_angle_beta   103.30023
_cell_angle_gamma  154.28406
_cell_volume       161.35059
_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
  Dy2 Dy 0.83340 0.16660 0.66680 1.00000
  Dy3 Dy 0.16660 0.83340 0.33320 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.83296 0.16704 0.16594 1.00000
  Hf2 Hf 0.16704 0.83296 0.83406 1.00000
  N1 N 0.33278 0.66722 0.39759 1.00000
  N2 N 0.67235 0.32765 0.06988 1.00000
  N3 N 0.66722 0.33278 0.60241 1.00000
  N4 N 0.00851 0.99149 0.75300 1.00000
  N5 N 0.99149 0.00851 0.24700 1.00000
  N6 N 0.32765 0.67235 0.93012 1.00000
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