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AcLa5Ni3

Alexandria ALEX

Alex-ID: agm072669092 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
AcLa5Ni3
Alex-ID
agm072669092
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
266.02
ų
Cell a
6.0521
Å
Cell b
6.0521
Å
Cell c
8.3864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Ni3
Ac
1.00 · 11.1%
La
5.00 · 55.6%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
-0.0748
eV/atom
Corrected total energy
-46.7708
eV
Raw total energy
-46.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2835
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

AcLa11 La3Ni4 Ac

Computed at

2024-09-24 15:50:45.469587

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: agm072669092).

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 agm072669092
data_agm072669092
_cell_length_a     6.05207
_cell_length_b     6.05207
_cell_length_c     8.38642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.02059
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.66667 0.33333 0.76747 1.00000
  La3 La 0.33333 0.66667 0.23253 1.00000
  La4 La 0.33333 0.66667 0.76747 1.00000
  La5 La 0.66667 0.33333 0.23253 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
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