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Zr2Sc(Ti2Nb)3

Alexandria ALEX

Alex-ID: agm024992258 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Sc(Ti2Nb)3
Alex-ID
agm024992258
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.23
ų
Cell a
5.5805
Å
Cell b
5.5805
Å
Cell c
10.1052
Å
α angle
71.11
°
β angle
71.11
°
γ angle
50.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sc(Ti2Nb)3
Zr
2.00 · 16.7%
Sc
1.00 · 8.3%
Ti
6.00 · 50.0%
Nb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
0.0868
eV/atom
Corrected total energy
-99.9645
eV
Raw total energy
-99.9644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
17.6572
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Zr3Sc ZrSc2 Ti TiNb7

Computed at

2024-10-22 19:05:47.669082

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: agm024992258).

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 agm024992258
data_agm024992258
_cell_length_a     5.58054
_cell_length_b     5.58054
_cell_length_c     10.10520
_cell_angle_alpha  71.11289
_cell_angle_beta   71.11289
_cell_angle_gamma  50.65435
_cell_volume       227.22688
_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 0.66747 0.66747 0.53409 1.00000
  Zr2 Zr 0.33253 0.33253 0.46591 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.59672 0.59672 0.24146 1.00000
  Ti2 Ti 0.74433 0.74433 0.78530 1.00000
  Ti3 Ti 0.40328 0.40328 0.75854 1.00000
  Ti4 Ti 0.91317 0.91317 0.24391 1.00000
  Ti5 Ti 0.25567 0.25567 0.21470 1.00000
  Ti6 Ti 0.08683 0.08683 0.75609 1.00000
  Nb1 Nb 0.83388 0.83388 0.00369 1.00000
  Nb2 Nb 0.16612 0.16612 0.99631 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
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