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ZrNb3(InC)2

Alexandria ALEX

Alex-ID: agm019703003 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
ZrNb3(InC)2
Alex-ID
agm019703003
Elements
4
Sites
8
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
133.08
ų
Cell a
3.2285
Å
Cell b
3.2285
Å
Cell c
14.7422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb3(InC)2
Zr
1.00 · 12.5%
Nb
3.00 · 37.5%
In
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.4852
eV/atom
Corrected total energy
-66.6260
eV
Raw total energy
-66.6260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_27_spg156

Decomposition

Nb2InC Zr2InC

Computed at

2024-08-25 15:06:22.197084

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: agm019703003).

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 agm019703003
data_agm019703003
_cell_length_a     3.22854
_cell_length_b     3.22854
_cell_length_c     14.74217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       133.07759
_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 0.00000 0.00000 0.41737 1.00000
  Nb1 Nb 0.66667 0.33333 0.58766 1.00000
  Nb2 Nb 0.66667 0.33333 0.91697 1.00000
  Nb3 Nb 0.00000 0.00000 0.07804 1.00000
  In1 In 0.00000 0.00000 0.75249 1.00000
  In2 In 0.66667 0.33333 0.24298 1.00000
  C1 C 0.33333 0.66667 0.50666 1.00000
  C2 C 0.33333 0.66667 0.99783 1.00000
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