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AcLa2ZnN4

Alexandria ALEX

Alex-ID: agm024581144 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcLa2ZnN4
Alex-ID
agm024581144
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
274.60
ų
Cell a
6.3159
Å
Cell b
6.3159
Å
Cell c
12.3904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2ZnN4
Ac
2.00 · 12.5%
La
4.00 · 25.0%
Zn
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-1.0559
eV/atom
Corrected total energy
-110.9972
eV
Raw total energy
-110.9972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.7670
Total magnetisation
1.6260
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

AcZn13 La2Zn2N3 AcN2 LaN

Computed at

2024-10-15 23:17:53.278780

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: agm024581144).

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 agm024581144
data_agm024581144
_cell_length_a     6.31585
_cell_length_b     6.31585
_cell_length_c     12.39043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.24841
_cell_volume       274.60447
_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 0.89375 0.10625 0.25000 1.00000
  Ac2 Ac 0.10625 0.89375 0.75000 1.00000
  La1 La 0.63085 0.36915 0.05195 1.00000
  La2 La 0.36915 0.63085 0.55195 1.00000
  La3 La 0.36915 0.63085 0.94805 1.00000
  La4 La 0.63085 0.36915 0.44805 1.00000
  Zn1 Zn 0.16124 0.83876 0.25000 1.00000
  Zn2 Zn 0.83876 0.16124 0.75000 1.00000
  N1 N 0.73410 0.26590 0.62277 1.00000
  N2 N 0.26590 0.73410 0.12277 1.00000
  N3 N 0.26590 0.73410 0.37723 1.00000
  N4 N 0.73410 0.26590 0.87723 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
  N6 N 0.00000 0.00000 0.50000 1.00000
  N7 N 0.55629 0.44371 0.25000 1.00000
  N8 N 0.44371 0.55629 0.75000 1.00000
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