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Zr2Fe3Co(CuB)2

Alexandria ALEX

Alex-ID: agm010741700 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Zr2Fe3Co(CuB)2
Alex-ID
agm010741700
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.22
ų
Cell a
3.1315
Å
Cell b
8.7546
Å
Cell c
8.7621
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Fe3Co(CuB)2
Zr
4.00 · 20.0%
Fe
6.00 · 30.0%
Co
2.00 · 10.0%
Cu
4.00 · 20.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2648
eV/atom
Formation energy
-0.1322
eV/atom
Corrected total energy
-145.2088
eV
Raw total energy
-145.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.1736
Total magnetisation
9.0390
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Fe2Co Zr6Fe7Co16 ZrB2 ZrFe2 Cu

Computed at

2024-05-28 09:31:17.850018

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: agm010741700).

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 agm010741700
data_agm010741700
_cell_length_a     3.13155
_cell_length_b     8.75459
_cell_length_c     8.76206
_cell_angle_alpha  89.98768
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.21560
_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 0.81022 0.82103 1.00000
  Zr2 Zr 0.00000 0.18978 0.17897 1.00000
  Zr3 Zr 0.00000 0.32367 0.68098 1.00000
  Zr4 Zr 0.00000 0.67633 0.31902 1.00000
  Fe1 Fe 0.50000 0.43639 0.21937 1.00000
  Fe2 Fe 0.50000 0.56361 0.78063 1.00000
  Fe3 Fe 0.50000 0.21732 0.43472 1.00000
  Fe4 Fe 0.50000 0.78268 0.56528 1.00000
  Fe5 Fe 0.50000 0.28099 0.93445 1.00000
  Fe6 Fe 0.50000 0.71901 0.06555 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.93731 0.28538 1.00000
  Cu4 Cu 0.50000 0.06269 0.71462 1.00000
  B1 B 0.00000 0.37942 0.38024 1.00000
  B2 B 0.00000 0.62058 0.61976 1.00000
  B3 B 0.00000 0.87038 0.11131 1.00000
  B4 B 0.00000 0.12962 0.88869 1.00000
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