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Nb2CrFe3(BRu)2

Alexandria ALEX

Alex-ID: agm010801404 · Space group: Pbam (#55)

Basic Information

Formula
Nb2CrFe3(BRu)2
Alex-ID
agm010801404
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
234.63
ų
Cell a
2.9468
Å
Cell b
8.8659
Å
Cell c
8.9806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CrFe3(BRu)2
Nb
4.00 · 20.0%
Cr
2.00 · 10.0%
Fe
6.00 · 30.0%
B
4.00 · 20.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.3312
eV/atom
Corrected total energy
-180.7383
eV
Raw total energy
-180.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6882
Total magnetisation
2.5387
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Nb2CrFe(BRu2)2 CrFe11 NbFeB Cr

Computed at

2024-05-09 10:25:40.234457

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: agm010801404).

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 agm010801404
data_agm010801404
_cell_length_a     2.94685
_cell_length_b     8.86594
_cell_length_c     8.98064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.63334
_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
  Nb1 Nb 0.00000 0.32410 0.82584 1.00000
  Nb2 Nb 0.00000 0.67590 0.17416 1.00000
  Nb3 Nb 0.00000 0.82410 0.67416 1.00000
  Nb4 Nb 0.00000 0.17590 0.32584 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.71673 0.43332 1.00000
  Fe2 Fe 0.50000 0.28327 0.56668 1.00000
  Fe3 Fe 0.50000 0.78327 0.93332 1.00000
  Fe4 Fe 0.50000 0.21673 0.06668 1.00000
  Fe5 Fe 0.50000 0.50000 0.00000 1.00000
  Fe6 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.87236 0.39094 1.00000
  B2 B 0.00000 0.12764 0.60906 1.00000
  B3 B 0.00000 0.37236 0.10906 1.00000
  B4 B 0.00000 0.62764 0.89094 1.00000
  Ru1 Ru 0.50000 0.43243 0.28179 1.00000
  Ru2 Ru 0.50000 0.56757 0.71821 1.00000
  Ru3 Ru 0.50000 0.93243 0.21821 1.00000
  Ru4 Ru 0.50000 0.06757 0.78179 1.00000
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