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Np2Cr(FeB4)3

Alexandria ALEX

Alex-ID: agm004499720 · Space group: R-3m (#166)

Basic Information

Formula
Np2Cr(FeB4)3
Alex-ID
agm004499720
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.28
ų
Cell a
8.0820
Å
Cell b
8.0820
Å
Cell c
8.0820
Å
α angle
38.44
°
β angle
38.44
°
γ angle
38.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cr(FeB4)3
Np
2.00 · 11.1%
Cr
1.00 · 5.6%
Fe
3.00 · 16.7%
B
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5889
eV/atom
Formation energy
0.1262
eV/atom
Corrected total energy
-138.7508
eV
Raw total energy
-138.7508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
12.2500
Total magnetisation
9.9225
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

Np(FeB3)2 Np(CrB3)2

Computed at

2022-06-18 21:10:39.050484

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: agm004499720).

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 agm004499720
data_agm004499720
_cell_length_a     8.08195
_cell_length_b     8.08195
_cell_length_c     8.08195
_cell_angle_alpha  38.43739
_cell_angle_beta   38.43739
_cell_angle_gamma  38.43739
_cell_volume       183.27749
_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
  Np1 Np 0.64412 0.64412 0.64412 1.00000
  Np2 Np 0.35588 0.35588 0.35588 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.34724 0.34724 0.01988 1.00000
  B2 B 0.95160 0.95160 0.31995 1.00000
  B3 B 0.31995 0.95160 0.95160 1.00000
  B4 B 0.01988 0.34724 0.34724 1.00000
  B5 B 0.95160 0.31995 0.95160 1.00000
  B6 B 0.34724 0.01988 0.34724 1.00000
  B7 B 0.65276 0.65276 0.98012 1.00000
  B8 B 0.04840 0.04840 0.68005 1.00000
  B9 B 0.68005 0.04840 0.04840 1.00000
  B10 B 0.98012 0.65276 0.65276 1.00000
  B11 B 0.04840 0.68005 0.04840 1.00000
  B12 B 0.65276 0.98012 0.65276 1.00000
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