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NbBMo

Alexandria ALEX

Alex-ID: agm005674140 · Space group: Pmma (#51)

Basic Information

Formula
NbBMo
Alex-ID
agm005674140
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
237.61
ų
Cell a
3.2587
Å
Cell b
6.6525
Å
Cell c
10.9605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBMo
Nb
6.00 · 33.3%
B
6.00 · 33.3%
Mo
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.3979
eV/atom
Corrected total energy
-172.6325
eV
Raw total energy
-172.6325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
9.0377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Nb2B2Mo Mo

Computed at

2023-06-16 21:56:14.954131

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: agm005674140).

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 agm005674140
data_agm005674140
_cell_length_a     3.25870
_cell_length_b     6.65250
_cell_length_c     10.96050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.60725
_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 0.20966 0.94987 1.00000
  Nb2 Nb 0.00000 0.79034 0.05013 1.00000
  Nb3 Nb 0.00000 0.20966 0.55013 1.00000
  Nb4 Nb 0.00000 0.79034 0.44987 1.00000
  Nb5 Nb 0.00000 0.15741 0.25000 1.00000
  Nb6 Nb 0.00000 0.84259 0.75000 1.00000
  B1 B 0.50000 0.05858 0.08827 1.00000
  B2 B 0.50000 0.94142 0.91173 1.00000
  B3 B 0.50000 0.05858 0.41173 1.00000
  B4 B 0.50000 0.94142 0.58827 1.00000
  B5 B 0.00000 0.55778 0.25000 1.00000
  B6 B 0.00000 0.44222 0.75000 1.00000
  Mo1 Mo 0.50000 0.43754 0.11529 1.00000
  Mo2 Mo 0.50000 0.56246 0.88471 1.00000
  Mo3 Mo 0.50000 0.43754 0.38471 1.00000
  Mo4 Mo 0.50000 0.56246 0.61529 1.00000
  Mo5 Mo 0.50000 0.80976 0.25000 1.00000
  Mo6 Mo 0.50000 0.19024 0.75000 1.00000
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