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ZrNb3Fe8

Alexandria ALEX

Alex-ID: agm005990046 · Space group: R3m (#160)

Basic Information

Formula
ZrNb3Fe8
Alex-ID
agm005990046
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
162.43
ų
Cell a
4.8604
Å
Cell b
4.8604
Å
Cell c
8.4207
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb3Fe8
Zr
1.00 · 8.3%
Nb
3.00 · 25.0%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-108.4333
eV
Raw total energy
-108.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2406
Total magnetisation
10.7263
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

NbFe2 ZrFe2

Computed at

2023-09-08 01:25:26.689809

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: agm005990046).

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 agm005990046
data_agm005990046
_cell_length_a     4.86039
_cell_length_b     4.86039
_cell_length_c     8.42074
_cell_angle_alpha  73.22607
_cell_angle_beta   73.22607
_cell_angle_gamma  60.00000
_cell_volume       162.42808
_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 0.87550 0.87550 0.37351 1.00000
  Nb1 Nb 0.37449 0.37449 0.87654 1.00000
  Nb2 Nb 0.00225 0.00225 0.99325 1.00000
  Nb3 Nb 0.49719 0.49719 0.50844 1.00000
  Fe1 Fe 0.93833 0.43830 0.18507 1.00000
  Fe2 Fe 0.43623 0.93716 0.68946 1.00000
  Fe3 Fe 0.43830 0.43830 0.18507 1.00000
  Fe4 Fe 0.93716 0.93716 0.68946 1.00000
  Fe5 Fe 0.18727 0.18727 0.43820 1.00000
  Fe6 Fe 0.68783 0.68783 0.93651 1.00000
  Fe7 Fe 0.43830 0.93833 0.18507 1.00000
  Fe8 Fe 0.93716 0.43623 0.68946 1.00000
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