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Fe2Co3Ni(BOs)2

Alexandria ALEX

Alex-ID: agm010845819 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Fe2Co3Ni(BOs)2
Alex-ID
agm010845819
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
219.49
ų
Cell a
2.8573
Å
Cell b
8.7330
Å
Cell c
8.7963
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co3Ni(BOs)2
Fe
4.00 · 20.0%
Co
6.00 · 30.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
0.0101
eV/atom
Corrected total energy
-159.5886
eV
Raw total energy
-159.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
17.4382
Total magnetisation
19.4787
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Fe4Co3 FeNi3 Fe2B CoB Os

Computed at

2024-05-28 09:22:54.759585

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: agm010845819).

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 agm010845819
data_agm010845819
_cell_length_a     2.85725
_cell_length_b     8.73302
_cell_length_c     8.79630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.48891
_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
  Fe1 Fe 0.00000 0.33157 0.31719 1.00000
  Fe2 Fe 0.00000 0.66843 0.68281 1.00000
  Fe3 Fe 0.00000 0.83157 0.18281 1.00000
  Fe4 Fe 0.00000 0.16843 0.81719 1.00000
  Co1 Co 0.50000 0.71472 0.93837 1.00000
  Co2 Co 0.50000 0.28528 0.06163 1.00000
  Co3 Co 0.50000 0.78528 0.43837 1.00000
  Co4 Co 0.50000 0.21472 0.56163 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.86867 0.88963 1.00000
  B2 B 0.00000 0.13133 0.11037 1.00000
  B3 B 0.00000 0.36867 0.61037 1.00000
  B4 B 0.00000 0.63133 0.38963 1.00000
  Os1 Os 0.50000 0.42276 0.78261 1.00000
  Os2 Os 0.50000 0.57724 0.21739 1.00000
  Os3 Os 0.50000 0.92276 0.71739 1.00000
  Os4 Os 0.50000 0.07724 0.28261 1.00000
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