Navigation

HEAS Data Platform · Materials Science Database

NbB2C

Alexandria ALEX

Alex-ID: agm002136805 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula
NbB2C
Alex-ID
agm002136805
Elements
3
Sites
32
Space group
P4_2/mbc (#135)
Crystal system
tetragonal
Volume
287.64
ų
Cell a
6.5925
Å
Cell b
6.5925
Å
Cell c
6.6183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbB2C
Nb
8.00 · 25.0%
B
16.00 · 50.0%
C
8.00 · 25.0%

Energy & Stability

Energy above hull
0.4006
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-265.1160
eV
Raw total energy
-265.1160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_203_spg135

Decomposition

NbB2 C

Computed at

2023-03-24 07:17:06.260202

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: agm002136805).

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 agm002136805
data_agm002136805
_cell_length_a     6.59255
_cell_length_b     6.59255
_cell_length_c     6.61826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.64085
_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 0.32295 0.82295 0.75000 1.00000
  Nb2 Nb 0.17705 0.32295 0.25000 1.00000
  Nb3 Nb 0.82295 0.67705 0.25000 1.00000
  Nb4 Nb 0.67705 0.17705 0.75000 1.00000
  Nb5 Nb 0.67705 0.17705 0.25000 1.00000
  Nb6 Nb 0.82295 0.67705 0.75000 1.00000
  Nb7 Nb 0.17705 0.32295 0.75000 1.00000
  Nb8 Nb 0.32295 0.82295 0.25000 1.00000
  B1 B 0.15322 0.03697 0.00000 1.00000
  B2 B 0.53697 0.65322 0.50000 1.00000
  B3 B 0.84678 0.96303 0.00000 1.00000
  B4 B 0.34678 0.53697 0.00000 1.00000
  B5 B 0.65322 0.46303 0.00000 1.00000
  B6 B 0.03697 0.84678 0.50000 1.00000
  B7 B 0.96303 0.15322 0.50000 1.00000
  B8 B 0.46303 0.34678 0.50000 1.00000
  B9 B 0.09554 0.59171 0.00000 1.00000
  B10 B 0.40829 0.09554 0.50000 1.00000
  B11 B 0.59171 0.90446 0.50000 1.00000
  B12 B 0.59554 0.90829 0.00000 1.00000
  B13 B 0.40446 0.09171 0.00000 1.00000
  B14 B 0.90446 0.40829 0.00000 1.00000
  B15 B 0.09171 0.59554 0.50000 1.00000
  B16 B 0.90829 0.40446 0.50000 1.00000
  C1 C 0.17743 0.04246 0.50000 1.00000
  C2 C 0.67743 0.45754 0.50000 1.00000
  C3 C 0.32257 0.54246 0.50000 1.00000
  C4 C 0.95754 0.17743 0.00000 1.00000
  C5 C 0.04246 0.82257 0.00000 1.00000
  C6 C 0.54246 0.67743 0.00000 1.00000
  C7 C 0.82257 0.95754 0.50000 1.00000
  C8 C 0.45754 0.32257 0.00000 1.00000
Get direct link