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HEAS Data Platform · Materials Science Database

Sc4Ni13C4

Alexandria ALEX

Alex-ID: agm005580415 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc4Ni13C4
Alex-ID
agm005580415
Elements
3
Sites
21
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
254.89
ų
Cell a
3.7640
Å
Cell b
8.2308
Å
Cell c
8.2308
Å
α angle
91.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ni13C4
Sc
4.00 · 19.0%
Ni
13.00 · 61.9%
C
4.00 · 19.0%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-143.9069
eV
Raw total energy
-143.9069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
11.2877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C13_2_spg65

Decomposition

Sc4Ni12C C Ni

Computed at

2023-06-08 13:24:59.910610

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: agm005580415).

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 agm005580415
data_agm005580415
_cell_length_a     3.76404
_cell_length_b     8.23080
_cell_length_c     8.23080
_cell_angle_alpha  91.65208
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.89263
_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
  Sc1 Sc 0.00000 0.31722 0.68278 1.00000
  Sc2 Sc 0.00000 0.68278 0.31722 1.00000
  Sc3 Sc 0.00000 0.14990 0.14990 1.00000
  Sc4 Sc 0.00000 0.85010 0.85010 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.92654 0.28447 1.00000
  Ni3 Ni 0.50000 0.07346 0.71553 1.00000
  Ni4 Ni 0.50000 0.71553 0.07346 1.00000
  Ni5 Ni 0.50000 0.28447 0.92654 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 0.20845 0.42346 1.00000
  Ni9 Ni 0.50000 0.79155 0.57654 1.00000
  Ni10 Ni 0.50000 0.57654 0.79155 1.00000
  Ni11 Ni 0.50000 0.42346 0.20845 1.00000
  Ni12 Ni 0.00000 0.37458 0.37458 1.00000
  Ni13 Ni 0.00000 0.62542 0.62542 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 0.94275 0.05725 1.00000
  C4 C 0.50000 0.05725 0.94275 1.00000
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