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HEAS Data Platform · Materials Science Database

Yb4Ni2C5

Alexandria ALEX

Alex-ID: agm005508451 · Space group: Pmm2 (#25)

Basic Information

Formula
Yb4Ni2C5
Alex-ID
agm005508451
Elements
3
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
158.97
ų
Cell a
3.6335
Å
Cell b
3.7076
Å
Cell c
11.8002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4Ni2C5
Yb
4.00 · 36.4%
Ni
2.00 · 18.2%
C
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.1006
eV/atom
Corrected total energy
-64.8975
eV
Raw total energy
-64.8975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
40.5929
Total magnetisation
0.9856
μB

Additional Information

Prototype ID

A2B4C5_66_spg25

Decomposition

Yb3Ni Yb3NiC4 Yb4Ni3C5

Computed at

2023-03-24 20:25:29.946183

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: agm005508451).

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 agm005508451
data_agm005508451
_cell_length_a     3.63355
_cell_length_b     3.70756
_cell_length_c     11.80015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.96672
_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
  Yb1 Yb 0.50000 0.51197 0.20313 1.00000
  Yb2 Yb 0.50000 0.51197 0.79687 1.00000
  Yb3 Yb 0.50000 0.20855 0.50000 1.00000
  Yb4 Yb 0.00000 0.99810 0.00000 1.00000
  Ni1 Ni 0.00000 0.69421 0.38654 1.00000
  Ni2 Ni 0.00000 0.69421 0.61346 1.00000
  C1 C 0.00000 0.99802 0.23968 1.00000
  C2 C 0.00000 0.99802 0.76032 1.00000
  C3 C 0.00000 0.20059 0.33499 1.00000
  C4 C 0.00000 0.20059 0.66501 1.00000
  C5 C 0.50000 0.48527 0.00000 1.00000
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