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Zr3ScNb4

Alexandria ALEX

Alex-ID: agm017693124 · Space group: Immm (#71)

Basic Information

Formula
Zr3ScNb4
Alex-ID
agm017693124
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.57
ų
Cell a
10.1391
Å
Cell b
10.1391
Å
Cell c
10.1391
Å
α angle
160.60
°
β angle
151.59
°
γ angle
34.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3ScNb4
Zr
3.00 · 37.5%
Sc
1.00 · 12.5%
Nb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
0.1016
eV/atom
Corrected total energy
-71.4421
eV
Raw total energy
-71.4421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_365_spg12

Decomposition

Zr3Sc ZrSc2 ZrNb17

Computed at

2024-10-15 14:00:27.527981

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: agm017693124).

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 agm017693124
data_agm017693124
_cell_length_a     10.13907
_cell_length_b     10.13907
_cell_length_c     10.13907
_cell_angle_alpha  160.59960
_cell_angle_beta   151.58970
_cell_angle_gamma  34.63560
_cell_volume       164.57094
_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 0.00000 1.00000
  Zr2 Zr 0.86618 0.36618 0.50000 1.00000
  Zr3 Zr 0.13382 0.63382 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.63479 0.13479 0.50000 1.00000
  Nb2 Nb 0.36521 0.86521 0.50000 1.00000
  Nb3 Nb 0.25534 0.25534 0.00000 1.00000
  Nb4 Nb 0.74466 0.74466 0.00000 1.00000
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