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Zr4Ta3Nb4

Alexandria ALEX

Alex-ID: agm009457987 · Space group: C2/m (#12)

Basic Information

Formula
Zr4Ta3Nb4
Alex-ID
agm009457987
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.84
ų
Cell a
15.3365
Å
Cell b
15.3365
Å
Cell c
2.9813
Å
α angle
87.24
°
β angle
87.24
°
γ angle
18.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ta3Nb4
Zr
4.00 · 36.4%
Ta
3.00 · 27.3%
Nb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
0.0811
eV/atom
Corrected total energy
-109.1375
eV
Raw total energy
-109.1375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_32_spg44

Decomposition

Ta2Nb TaNb4 Zr

Computed at

2024-10-23 01:49:25.683249

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: agm009457987).

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 agm009457987
data_agm009457987
_cell_length_a     15.33647
_cell_length_b     15.33647
_cell_length_c     2.98130
_cell_angle_alpha  87.23775
_cell_angle_beta   87.23775
_cell_angle_gamma  18.03533
_cell_volume       216.84245
_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 0.45184 0.45184 0.43372 1.00000
  Zr2 Zr 0.54816 0.54816 0.56628 1.00000
  Zr3 Zr 0.18193 0.18193 0.50490 1.00000
  Zr4 Zr 0.81807 0.81807 0.49510 1.00000
  Ta1 Ta 0.36225 0.36225 0.07519 1.00000
  Ta2 Ta 0.63775 0.63775 0.92481 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.90849 0.90849 0.79626 1.00000
  Nb2 Nb 0.72735 0.72735 0.14250 1.00000
  Nb3 Nb 0.27265 0.27265 0.85750 1.00000
  Nb4 Nb 0.09151 0.09151 0.20374 1.00000
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