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CaDyZrN3

Alexandria ALEX

Alex-ID: agm057205740 · Space group: P2_1/m (#11)

Basic Information

Formula
CaDyZrN3
Alex-ID
agm057205740
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.35
ų
Cell a
5.9077
Å
Cell b
3.3844
Å
Cell c
8.4201
Å
α angle
90.00
°
β angle
90.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDyZrN3
Ca
2.00 · 16.7%
Dy
2.00 · 16.7%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.7341
eV/atom
Corrected total energy
-98.8321
eV
Raw total energy
-98.8321
eV

Electronic Structure

Indirect band gap
0.5089
eV
Direct band gap
0.5089
eV
DOS at Fermi level
0.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

DyN CaZrN2

Computed at

2025-02-02 11:49:09

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: agm057205740).

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 agm057205740
data_agm057205740
_cell_length_a     5.90770
_cell_length_b     3.38444
_cell_length_c     8.42010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.09804
_cell_angle_gamma  90.00000
_cell_volume       168.35332
_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 0.75193 0.75000 0.00149 1.00000
  Ca2 Ca 0.24807 0.25000 0.99851 1.00000
  Dy1 Dy 0.58385 0.25000 0.66732 1.00000
  Dy2 Dy 0.41615 0.75000 0.33268 1.00000
  Zr1 Zr 0.08643 0.75000 0.67054 1.00000
  Zr2 Zr 0.91357 0.25000 0.32946 1.00000
  N1 N 0.39831 0.75000 0.81195 1.00000
  N2 N 0.93026 0.25000 0.80683 1.00000
  N3 N 0.23479 0.25000 0.50379 1.00000
  N4 N 0.60169 0.25000 0.18805 1.00000
  N5 N 0.76521 0.75000 0.49621 1.00000
  N6 N 0.06974 0.75000 0.19317 1.00000
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