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Dy3Tm2ZrN6

Alexandria ALEX

Alex-ID: agm034151804 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Tm2ZrN6
Alex-ID
agm034151804
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.65
ų
Cell a
7.6101
Å
Cell b
7.6101
Å
Cell c
6.8276
Å
α angle
76.96
°
β angle
103.04
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm2ZrN6
Dy
3.00 · 25.0%
Tm
2.00 · 16.7%
Zr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.9516
eV/atom
Corrected total energy
-102.4358
eV
Raw total energy
-102.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy5ZrN6 Tm5ZrN6

Computed at

2024-12-11 03:55:54

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: agm034151804).

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 agm034151804
data_agm034151804
_cell_length_a     7.61010
_cell_length_b     7.61010
_cell_length_c     6.82764
_cell_angle_alpha  76.95537
_cell_angle_beta   103.04463
_cell_angle_gamma  154.16183
_cell_volume       167.64901
_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 0.50000 1.00000
  Dy2 Dy 0.16640 0.83360 0.83313 1.00000
  Dy3 Dy 0.83360 0.16640 0.16687 1.00000
  Tm1 Tm 0.16625 0.83375 0.33335 1.00000
  Tm2 Tm 0.83375 0.16625 0.66665 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66033 0.33967 0.08296 1.00000
  N2 N 0.33274 0.66726 0.41880 1.00000
  N3 N 0.33967 0.66033 0.91704 1.00000
  N4 N 0.99947 0.00053 0.76333 1.00000
  N5 N 0.00053 0.99947 0.23667 1.00000
  N6 N 0.66726 0.33274 0.58120 1.00000
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