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AcPrZrN3

Alexandria ALEX

Alex-ID: agm005040944 · Space group: P2_1/m (#11)

Basic Information

Formula
AcPrZrN3
Alex-ID
agm005040944
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
255.11
ų
Cell a
3.5922
Å
Cell b
7.1741
Å
Cell c
9.8996
Å
α angle
90.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrZrN3
Ac
2.00 · 16.7%
Pr
2.00 · 16.7%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2789
eV/atom
Formation energy
-1.2783
eV/atom
Corrected total energy
-97.9361
eV
Raw total energy
-97.9361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_618_spg11

Decomposition

PrZrN2 AcN

Computed at

2022-07-09 08:21:15.587037

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: agm005040944).

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 agm005040944
data_agm005040944
_cell_length_a     3.59216
_cell_length_b     7.17413
_cell_length_c     9.89958
_cell_angle_alpha  90.41855
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.11130
_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
  Ac1 Ac 0.75000 0.85378 0.79510 1.00000
  Ac2 Ac 0.25000 0.14622 0.20490 1.00000
  Pr1 Pr 0.25000 0.62962 0.13039 1.00000
  Pr2 Pr 0.75000 0.37038 0.86961 1.00000
  Zr1 Zr 0.25000 0.16289 0.56195 1.00000
  Zr2 Zr 0.75000 0.83711 0.43805 1.00000
  N1 N 0.25000 0.86150 0.55666 1.00000
  N2 N 0.75000 0.82790 0.23076 1.00000
  N3 N 0.75000 0.35616 0.10968 1.00000
  N4 N 0.75000 0.13850 0.44334 1.00000
  N5 N 0.25000 0.64384 0.89032 1.00000
  N6 N 0.25000 0.17210 0.76924 1.00000
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