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NiP2C

Alexandria ALEX

Alex-ID: agm002048043 · Space group: P1 (#1)

Basic Information

Formula
NiP2C
Alex-ID
agm002048043
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
52.84
ų
Cell a
3.4176
Å
Cell b
4.0445
Å
Cell c
4.2031
Å
α angle
98.52
°
β angle
111.93
°
γ angle
93.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiP2C
Ni
1.00 · 25.0%
C
1.00 · 25.0%
P
2.00 · 50.0%

Energy & Stability

Energy above hull
0.5856
eV/atom
Formation energy
0.3043
eV/atom
Corrected total energy
-24.6105
eV
Raw total energy
-24.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3236
eV
DOS at Fermi level
0.6004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3530_spg1

Decomposition

NiP2 C

Computed at

2021-10-11 05:17:44

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: agm002048043).

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 agm002048043
data_agm002048043
_cell_length_a     3.41762
_cell_length_b     4.04446
_cell_length_c     4.20313
_cell_angle_alpha  98.51571
_cell_angle_beta   111.93163
_cell_angle_gamma  93.71987
_cell_volume       52.83951
_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 0.95284 0.24964 0.99064 1.00000
  C1 C 0.49998 0.55820 0.15878 1.00000
  P1 P 0.39087 0.88055 0.90720 1.00000
  P2 P 0.91668 0.46168 0.50458 1.00000
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