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Ac3La3Ni4

Alexandria ALEX

Alex-ID: agm005687007 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ac3La3Ni4
Alex-ID
agm005687007
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
269.39
ų
Cell a
4.0628
Å
Cell b
8.1436
Å
Cell c
8.1436
Å
α angle
91.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La3Ni4
Ac
3.00 · 30.0%
La
3.00 · 30.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-51.9704
eV
Raw total energy
-51.9704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.2010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

La3Ni4 Ac

Computed at

2023-06-29 10:05:29.725897

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: agm005687007).

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 agm005687007
data_agm005687007
_cell_length_a     4.06284
_cell_length_b     8.14359
_cell_length_c     8.14360
_cell_angle_alpha  91.14464
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.38637
_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 0.50881 0.02653 1.00000
  Ac2 Ac 0.00000 0.97347 0.49119 1.00000
  Ac3 Ac 0.50000 0.17153 0.82847 1.00000
  La1 La 0.50000 0.85845 0.14155 1.00000
  La2 La 0.50000 0.33145 0.35052 1.00000
  La3 La 0.50000 0.64948 0.66855 1.00000
  Ni1 Ni 0.00000 0.61362 0.38638 1.00000
  Ni2 Ni 0.00000 0.38784 0.61216 1.00000
  Ni3 Ni 0.00000 0.88354 0.87819 1.00000
  Ni4 Ni 0.00000 0.12181 0.11646 1.00000
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