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Zr4ScNb5

Alexandria ALEX

Alex-ID: agm063236201 · Space group: C2/m (#12)

Basic Information

Formula
Zr4ScNb5
Alex-ID
agm063236201
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.76
ų
Cell a
7.6482
Å
Cell b
7.6482
Å
Cell c
5.9668
Å
α angle
75.34
°
β angle
75.34
°
γ angle
37.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ScNb5
Zr
4.00 · 40.0%
Sc
1.00 · 10.0%
Nb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
0.1295
eV/atom
Corrected total energy
-89.5783
eV
Raw total energy
-89.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.8521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

Zr5Sc Zr3Sc ZrNb17

Computed at

2024-10-15 13:53:33.458361

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: agm063236201).

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 agm063236201
data_agm063236201
_cell_length_a     7.64820
_cell_length_b     7.64820
_cell_length_c     5.96684
_cell_angle_alpha  75.33566
_cell_angle_beta   75.33566
_cell_angle_gamma  37.50427
_cell_volume       204.76203
_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 0.59690 0.59690 0.63150 1.00000
  Zr2 Zr 0.19798 0.19798 0.20566 1.00000
  Zr3 Zr 0.80202 0.80202 0.79434 1.00000
  Zr4 Zr 0.40310 0.40310 0.36850 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.21014 0.21014 0.69620 1.00000
  Nb2 Nb 0.78986 0.78986 0.30380 1.00000
  Nb3 Nb 0.39191 0.39191 0.86043 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Nb5 Nb 0.60809 0.60809 0.13957 1.00000
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