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Zr2NbCr3

Alexandria ALEX

Alex-ID: agm032809837 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2NbCr3
Alex-ID
agm032809837
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
197.79
ų
Cell a
5.1837
Å
Cell b
5.1837
Å
Cell c
8.4996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbCr3
Zr
4.00 · 33.3%
Nb
2.00 · 16.7%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-111.8596
eV
Raw total energy
-111.8596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
12.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_231_spg63

Decomposition

ZrNb17 ZrNbCr4 Zr

Computed at

2025-04-13 18:22:16

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: agm032809837).

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 agm032809837
data_agm032809837
_cell_length_a     5.18372
_cell_length_b     5.18372
_cell_length_c     8.49961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.79396
_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 0.66667 0.33333 0.43520 1.00000
  Zr2 Zr 0.33333 0.66667 0.56480 1.00000
  Zr3 Zr 0.33333 0.66667 0.93520 1.00000
  Zr4 Zr 0.66667 0.33333 0.06480 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.17354 0.34708 0.25000 1.00000
  Cr2 Cr 0.34708 0.17354 0.75000 1.00000
  Cr3 Cr 0.82646 0.65292 0.75000 1.00000
  Cr4 Cr 0.17354 0.82646 0.25000 1.00000
  Cr5 Cr 0.82646 0.17354 0.75000 1.00000
  Cr6 Cr 0.65292 0.82646 0.25000 1.00000
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