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AcZnN

Alexandria ALEX

Alex-ID: agm005692425 · Space group: C2/m (#12)

Basic Information

Formula
AcZnN
Alex-ID
agm005692425
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.40
ų
Cell a
3.9155
Å
Cell b
3.9155
Å
Cell c
7.8907
Å
α angle
86.25
°
β angle
93.75
°
γ angle
91.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnN
Ac
2.00 · 33.3%
Zn
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.8394
eV/atom
Corrected total energy
-31.7145
eV
Raw total energy
-31.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2637
eV
DOS at Fermi level
1.5625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8910_spg12

Decomposition

AcZn13 AcN2 AcN

Computed at

2023-06-18 03:33:32.897243

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: agm005692425).

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 agm005692425
data_agm005692425
_cell_length_a     3.91545
_cell_length_b     3.91545
_cell_length_c     7.89073
_cell_angle_alpha  86.25324
_cell_angle_beta   93.74676
_cell_angle_gamma  91.94277
_cell_volume       120.40089
_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 0.77681 0.22319 0.17285 1.00000
  Ac2 Ac 0.22319 0.77681 0.82715 1.00000
  Zn1 Zn 0.70070 0.29930 0.58341 1.00000
  Zn2 Zn 0.29930 0.70070 0.41659 1.00000
  N1 N 0.26477 0.73523 0.15239 1.00000
  N2 N 0.73523 0.26477 0.84761 1.00000
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