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Nb2Cr3B4

Alexandria ALEX

Alex-ID: agm040878826 · Space group: P2_1/c (#14)

Basic Information

Formula
Nb2Cr3B4
Alex-ID
agm040878826
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
181.82
ų
Cell a
5.8177
Å
Cell b
5.6596
Å
Cell c
5.8051
Å
α angle
72.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Cr3B4
Nb
4.00 · 22.2%
Cr
6.00 · 33.3%
B
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6239
eV/atom
Corrected total energy
-162.6697
eV
Raw total energy
-162.6697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
10.5915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_163_spg14

Decomposition

Nb2Cr3B4

Computed at

2024-09-13 11:17:09.846791

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: agm040878826).

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 agm040878826
data_agm040878826
_cell_length_a     5.81774
_cell_length_b     5.65955
_cell_length_c     5.80512
_cell_angle_alpha  72.03331
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.81757
_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 0.67106 0.42349 0.69450 1.00000
  Nb2 Nb 0.17106 0.07651 0.30550 1.00000
  Nb3 Nb 0.32894 0.57651 0.30550 1.00000
  Nb4 Nb 0.82894 0.92349 0.69450 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.18005 0.25095 0.75150 1.00000
  Cr4 Cr 0.68005 0.24905 0.24850 1.00000
  Cr5 Cr 0.81995 0.74905 0.24850 1.00000
  Cr6 Cr 0.31995 0.75095 0.75150 1.00000
  B1 B 0.46483 0.12042 0.57421 1.00000
  B2 B 0.96483 0.37958 0.42579 1.00000
  B3 B 0.53517 0.87958 0.42579 1.00000
  B4 B 0.03517 0.62042 0.57421 1.00000
  B5 B 0.88645 0.11599 0.99974 1.00000
  B6 B 0.38645 0.38401 0.00026 1.00000
  B7 B 0.11355 0.88401 0.00026 1.00000
  B8 B 0.61355 0.61599 0.99974 1.00000
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