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Th4NiC2

Alexandria ALEX

Alex-ID: agm006076901 · Space group: Cmcm (#63)

Basic Information

Formula
Th4NiC2
Alex-ID
agm006076901
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.09
ų
Cell a
3.7515
Å
Cell b
6.4425
Å
Cell c
13.1516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4NiC2
Ni
2.00 · 14.3%
C
4.00 · 28.6%
Th
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.2918
eV/atom
Corrected total energy
-111.9270
eV
Raw total energy
-111.9270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
13.3076
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Th2NiC Th7Ni3 Th3C2

Computed at

2023-09-05 09:40:56

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: agm006076901).

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 agm006076901
data_agm006076901
_cell_length_a     3.75153
_cell_length_b     6.44251
_cell_length_c     13.15163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.92707
_cell_volume       304.09446
_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
  Ni1 Ni 0.60509 0.21018 0.75000 1.00000
  Ni2 Ni 0.39491 0.78982 0.25000 1.00000
  C1 C 0.13917 0.27835 0.43652 1.00000
  C2 C 0.86083 0.72165 0.93652 1.00000
  C3 C 0.13917 0.27835 0.06348 1.00000
  C4 C 0.86083 0.72165 0.56348 1.00000
  Th1 Th 0.77579 0.55157 0.11204 1.00000
  Th2 Th 0.77579 0.55157 0.38796 1.00000
  Th3 Th 0.22421 0.44843 0.88796 1.00000
  Th4 Th 0.22421 0.44843 0.61204 1.00000
  Th5 Th 0.93769 0.87539 0.75000 1.00000
  Th6 Th 0.06231 0.12461 0.25000 1.00000
  Th7 Th 0.50000 0.00000 0.00000 1.00000
  Th8 Th 0.50000 0.00000 0.50000 1.00000
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