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Cr2Fe3Ni(BAu)2

Alexandria ALEX

Alex-ID: agm010719969 · Space group: P2/m (#10)

Basic Information

Formula
Cr2Fe3Ni(BAu)2
Alex-ID
agm010719969
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
244.69
ų
Cell a
3.2148
Å
Cell b
8.6371
Å
Cell c
8.8204
Å
α angle
87.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Fe3Ni(BAu)2
Cr
4.00 · 20.0%
Fe
6.00 · 30.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4501
eV/atom
Formation energy
0.2209
eV/atom
Corrected total energy
-136.2382
eV
Raw total energy
-136.2382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7800
Total magnetisation
14.0182
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

FeNi CrB Au Fe

Computed at

2024-05-28 09:27:04.359235

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: agm010719969).

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 agm010719969
data_agm010719969
_cell_length_a     3.21482
_cell_length_b     8.63706
_cell_length_c     8.82040
_cell_angle_alpha  87.53857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.68667
_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
  Cr1 Cr 0.00000 0.28903 0.84003 1.00000
  Cr2 Cr 0.00000 0.71097 0.15997 1.00000
  Cr3 Cr 0.00000 0.87045 0.73019 1.00000
  Cr4 Cr 0.00000 0.12955 0.26981 1.00000
  Fe1 Fe 0.50000 0.92434 0.20148 1.00000
  Fe2 Fe 0.50000 0.07566 0.79852 1.00000
  Fe3 Fe 0.50000 0.70510 0.41011 1.00000
  Fe4 Fe 0.50000 0.29490 0.58989 1.00000
  Fe5 Fe 0.50000 0.80105 0.94375 1.00000
  Fe6 Fe 0.50000 0.19895 0.05625 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.86167 0.35049 1.00000
  B2 B 0.00000 0.13833 0.64951 1.00000
  B3 B 0.00000 0.32090 0.09618 1.00000
  B4 B 0.00000 0.67910 0.90382 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.39680 0.29958 1.00000
  Au4 Au 0.50000 0.60320 0.70042 1.00000
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