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HEAS Data Platform · Materials Science Database

Zr2NiC

Alexandria ALEX

Alex-ID: agm005757696 · Space group: Cmcm (#63)

Basic Information

Formula
Zr2NiC
Alex-ID
agm005757696
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.37
ų
Cell a
3.4613
Å
Cell b
3.3942
Å
Cell c
10.4690
Å
α angle
99.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NiC
Zr
4.00 · 50.0%
Ni
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.6019
eV/atom
Corrected total energy
-69.0236
eV
Raw total energy
-69.0236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
4.3393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Zr6C5 ZrNi3 ZrNi

Computed at

2023-07-11 20:49:47.481639

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: agm005757696).

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 agm005757696
data_agm005757696
_cell_length_a     3.46134
_cell_length_b     3.39417
_cell_length_c     10.46903
_cell_angle_alpha  99.32914
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.36727
_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
  Zr1 Zr 0.75000 0.69633 0.39266 1.00000
  Zr2 Zr 0.25000 0.30367 0.60734 1.00000
  Zr3 Zr 0.75000 0.91665 0.83330 1.00000
  Zr4 Zr 0.25000 0.08335 0.16670 1.00000
  Ni1 Ni 0.25000 0.45902 0.91804 1.00000
  Ni2 Ni 0.75000 0.54098 0.08196 1.00000
  C1 C 0.25000 0.19283 0.38566 1.00000
  C2 C 0.75000 0.80717 0.61434 1.00000
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