Navigation

HEAS Data Platform · Materials Science Database

YZr4Nb3

Alexandria ALEX

Alex-ID: agm048690486 · Space group: Pmmn (#59)

Basic Information

Formula
YZr4Nb3
Alex-ID
agm048690486
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
347.11
ų
Cell a
4.8523
Å
Cell b
7.1268
Å
Cell c
10.0373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr4Nb3
Y
2.00 · 12.5%
Zr
8.00 · 50.0%
Nb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
0.1663
eV/atom
Corrected total energy
-139.0686
eV
Raw total energy
-139.0686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
23.3820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_359_spg31

Decomposition

ZrNb17 Y Zr

Computed at

2024-10-23 00:50:58.117305

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: agm048690486).

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 agm048690486
data_agm048690486
_cell_length_a     4.85235
_cell_length_b     7.12683
_cell_length_c     10.03734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.10984
_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
  Y1 Y 0.50000 0.60249 0.50000 1.00000
  Y2 Y 0.00000 0.39751 0.00000 1.00000
  Zr1 Zr 0.00000 0.89050 0.50000 1.00000
  Zr2 Zr 0.00000 0.33977 0.50000 1.00000
  Zr3 Zr 0.00000 0.12414 0.76428 1.00000
  Zr4 Zr 0.50000 0.87586 0.73572 1.00000
  Zr5 Zr 0.50000 0.66023 0.00000 1.00000
  Zr6 Zr 0.50000 0.10950 0.00000 1.00000
  Zr7 Zr 0.50000 0.87586 0.26428 1.00000
  Zr8 Zr 0.00000 0.12414 0.23572 1.00000
  Nb1 Nb 0.50000 0.14894 0.50000 1.00000
  Nb2 Nb 0.00000 0.62022 0.74447 1.00000
  Nb3 Nb 0.50000 0.37978 0.75553 1.00000
  Nb4 Nb 0.00000 0.85106 0.00000 1.00000
  Nb5 Nb 0.50000 0.37978 0.24447 1.00000
  Nb6 Nb 0.00000 0.62022 0.25553 1.00000
Get direct link