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AcLaN2

Alexandria ALEX

Alex-ID: agm005676323 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
AcLaN2
Alex-ID
agm005676323
Elements
3
Sites
24
Space group
R-3 (#148)
Crystal system
trigonal
Volume
519.94
ų
Cell a
8.5366
Å
Cell b
8.5366
Å
Cell c
8.5366
Å
α angle
106.87
°
β angle
106.87
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaN2
Ac
6.00 · 25.0%
La
6.00 · 25.0%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-1.2578
eV/atom
Corrected total energy
-179.8324
eV
Raw total energy
-179.8324
eV

Electronic Structure

Indirect band gap
0.3999
eV
Direct band gap
0.7471
eV
DOS at Fermi level
0.6001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_128_spg148

Decomposition

LaN AcN

Computed at

2023-07-13 02:59:48.841080

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: agm005676323).

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 agm005676323
data_agm005676323
_cell_length_a     8.53664
_cell_length_b     8.53664
_cell_length_c     8.53664
_cell_angle_alpha  106.86810
_cell_angle_beta   106.86810
_cell_angle_gamma  106.86809
_cell_volume       519.94417
_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 0.22865 0.07596 0.70376 1.00000
  Ac2 Ac 0.77135 0.92404 0.29624 1.00000
  Ac3 Ac 0.92404 0.29624 0.77135 1.00000
  Ac4 Ac 0.29624 0.77135 0.92404 1.00000
  Ac5 Ac 0.07596 0.70376 0.22865 1.00000
  Ac6 Ac 0.70376 0.22865 0.07596 1.00000
  La1 La 0.44647 0.13814 0.37854 1.00000
  La2 La 0.13814 0.37854 0.44647 1.00000
  La3 La 0.37854 0.44647 0.13814 1.00000
  La4 La 0.55353 0.86186 0.62146 1.00000
  La5 La 0.86186 0.62146 0.55353 1.00000
  La6 La 0.62146 0.55353 0.86186 1.00000
  N1 N 0.71770 0.57260 0.15166 1.00000
  N2 N 0.15166 0.71770 0.57260 1.00000
  N3 N 0.42740 0.84834 0.28230 1.00000
  N4 N 0.57260 0.15166 0.71770 1.00000
  N5 N 0.28230 0.42740 0.84834 1.00000
  N6 N 0.84834 0.28230 0.42740 1.00000
  N7 N 0.59040 0.83846 0.91687 1.00000
  N8 N 0.91687 0.59040 0.83846 1.00000
  N9 N 0.83846 0.91687 0.59040 1.00000
  N10 N 0.40960 0.16154 0.08313 1.00000
  N11 N 0.08313 0.40960 0.16154 1.00000
  N12 N 0.16154 0.08313 0.40960 1.00000
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