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HEAS Data Platform · Materials Science Database

Lu4Ni2C5

Alexandria ALEX

Alex-ID: agm003208564 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Lu4Ni2C5
Alex-ID
agm003208564
Elements
3
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
146.05
ų
Cell a
3.5160
Å
Cell b
3.6446
Å
Cell c
11.3976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu4Ni2C5
Lu
4.00 · 36.4%
Ni
2.00 · 18.2%
C
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-80.3870
eV
Raw total energy
-80.3869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
2.5490
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_66_spg25

Decomposition

Lu4Ni2C5

Computed at

2021-12-04 01:15:54.052595

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: agm003208564).

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 agm003208564
data_agm003208564
_cell_length_a     3.51600
_cell_length_b     3.64456
_cell_length_c     11.39756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.05126
_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
  Lu1 Lu 0.50000 0.50125 0.20229 1.00000
  Lu2 Lu 0.50000 0.50125 0.79771 1.00000
  Lu3 Lu 0.50000 0.21139 0.50000 1.00000
  Lu4 Lu 0.00000 0.99849 0.00000 1.00000
  Ni1 Ni 0.00000 0.69940 0.38466 1.00000
  Ni2 Ni 0.00000 0.69940 0.61534 1.00000
  C1 C 0.00000 0.99928 0.22720 1.00000
  C2 C 0.00000 0.99928 0.77280 1.00000
  C3 C 0.00000 0.19976 0.33195 1.00000
  C4 C 0.00000 0.19976 0.66805 1.00000
  C5 C 0.50000 0.49226 0.00000 1.00000
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