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Ac3(LaNi2)2

Alexandria ALEX

Alex-ID: agm005659537 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(LaNi2)2
Alex-ID
agm005659537
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.58
ų
Cell a
4.0695
Å
Cell b
6.3094
Å
Cell c
10.0795
Å
α angle
99.03
°
β angle
90.00
°
γ angle
108.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(LaNi2)2
Ac
3.00 · 33.3%
La
2.00 · 22.2%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.1944
eV/atom
Corrected total energy
-47.0654
eV
Raw total energy
-47.0654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_601_spg12

Decomposition

Ac2Ni La3Ni4 Ac

Computed at

2023-06-27 20:11:46.648396

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: agm005659537).

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 agm005659537
data_agm005659537
_cell_length_a     4.06947
_cell_length_b     6.30944
_cell_length_c     10.07947
_cell_angle_alpha  99.03331
_cell_angle_beta   90.00136
_cell_angle_gamma  108.81379
_cell_volume       241.57968
_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 0.38086 0.76169 0.60993 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.61914 0.23831 0.39007 1.00000
  La1 La 0.31321 0.62642 0.21888 1.00000
  La2 La 0.68679 0.37358 0.78112 1.00000
  Ni1 Ni 0.69791 0.39584 0.06081 1.00000
  Ni2 Ni 0.07036 0.14068 0.60765 1.00000
  Ni3 Ni 0.92964 0.85932 0.39235 1.00000
  Ni4 Ni 0.30209 0.60416 0.93919 1.00000
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