Zr2(Fe7B2)3

Alexandria ALEX

Alex-ID: agm005585227 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Zr2(Fe7B2)3

Alex-ID

agm005585227

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

310.55

Å³

Cell a

7.6012

Cell b

7.6012

Cell c

7.6012

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr2(Fe7B2)3

2.00 · 6.9%

21.00 · 72.4%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0174

eV/atom

Formation energy

-0.2520

eV/atom

Corrected total energy

-242.1849

Raw total energy

-242.1849

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.9178

Total magnetisation

40.8830

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

Fe2B Fe ZrB2

Computed at

2023-06-09 00:14:27.911766

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: agm005585227).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005585227
data_agm005585227
_cell_length_a     7.60119
_cell_length_b     7.60119
_cell_length_c     7.60119
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       310.54827
_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 0.75000 0.75000 0.75000 1.00000
  Zr2 Zr 0.25000 0.25000 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.61334 0.61334 0.15998 1.00000
  Fe3 Fe 0.61334 0.61334 0.61334 1.00000
  Fe4 Fe 0.61334 0.15998 0.61334 1.00000
  Fe5 Fe 0.15998 0.61334 0.61334 1.00000
  Fe6 Fe 0.38666 0.38666 0.84002 1.00000
  Fe7 Fe 0.38666 0.38666 0.38666 1.00000
  Fe8 Fe 0.38666 0.84002 0.38666 1.00000
  Fe9 Fe 0.84002 0.38666 0.38666 1.00000
  Fe10 Fe 0.65871 0.00000 0.34129 1.00000
  Fe11 Fe 0.00000 0.65871 0.34129 1.00000
  Fe12 Fe 0.00000 0.00000 0.34129 1.00000
  Fe13 Fe 0.00000 0.65871 0.00000 1.00000
  Fe14 Fe 0.65871 0.00000 0.00000 1.00000
  Fe15 Fe 0.00000 0.00000 0.65871 1.00000
  Fe16 Fe 0.00000 0.34129 0.00000 1.00000
  Fe17 Fe 0.00000 0.34129 0.65871 1.00000
  Fe18 Fe 0.65871 0.34129 0.00000 1.00000
  Fe19 Fe 0.34129 0.00000 0.65871 1.00000
  Fe20 Fe 0.34129 0.00000 0.00000 1.00000
  Fe21 Fe 0.34129 0.65871 0.00000 1.00000
  B1 B 0.27252 0.72748 0.27252 1.00000
  B2 B 0.72748 0.27252 0.27252 1.00000
  B3 B 0.72748 0.72748 0.27252 1.00000
  B4 B 0.72748 0.27252 0.72748 1.00000
  B5 B 0.27252 0.72748 0.72748 1.00000
  B6 B 0.27252 0.27252 0.72748 1.00000

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