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HEAS Data Platform · Materials Science Database

La4Ni13C4

Alexandria ALEX

Alex-ID: agm005580418 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La4Ni13C4
Alex-ID
agm005580418
Elements
3
Sites
21
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
289.75
ų
Cell a
3.9799
Å
Cell b
8.5328
Å
Cell c
8.5328
Å
α angle
90.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ni13C4
La
4.00 · 19.0%
Ni
13.00 · 61.9%
C
4.00 · 19.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.2758
eV/atom
Corrected total energy
-137.5872
eV
Raw total energy
-137.5872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.2065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C13_2_spg65

Decomposition

La2Ni5C3 LaNi5 La3Ni4

Computed at

2023-06-08 13:19:51.613457

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: agm005580418).

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 agm005580418
data_agm005580418
_cell_length_a     3.97987
_cell_length_b     8.53284
_cell_length_c     8.53284
_cell_angle_alpha  90.61711
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.75481
_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
  La1 La 0.00000 0.31002 0.68998 1.00000
  La2 La 0.00000 0.68998 0.31002 1.00000
  La3 La 0.00000 0.15651 0.15651 1.00000
  La4 La 0.00000 0.84349 0.84349 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.93370 0.28430 1.00000
  Ni3 Ni 0.50000 0.06630 0.71570 1.00000
  Ni4 Ni 0.50000 0.71570 0.06630 1.00000
  Ni5 Ni 0.50000 0.28430 0.93370 1.00000
  Ni6 Ni 0.00000 0.00000 0.50000 1.00000
  Ni7 Ni 0.00000 0.50000 0.00000 1.00000
  Ni8 Ni 0.50000 0.20951 0.42948 1.00000
  Ni9 Ni 0.50000 0.79049 0.57052 1.00000
  Ni10 Ni 0.50000 0.57052 0.79049 1.00000
  Ni11 Ni 0.50000 0.42948 0.20951 1.00000
  Ni12 Ni 0.00000 0.37980 0.37980 1.00000
  Ni13 Ni 0.00000 0.62020 0.62020 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.94389 0.05611 1.00000
  C4 C 0.50000 0.05611 0.94389 1.00000
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