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BeNbS

Alexandria ALEX

Alex-ID: agm002040271 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BeNbS
Alex-ID
agm002040271
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.06
ų
Cell a
6.4798
Å
Cell b
3.2999
Å
Cell c
9.1486
Å
α angle
90.00
°
β angle
118.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbS
Be
4.00 · 33.3%
Nb
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3619
eV/atom
Formation energy
-0.6161
eV/atom
Corrected total energy
-79.0873
eV
Raw total energy
-76.4334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0659
eV
DOS at Fermi level
3.6578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3897_spg12

Decomposition

Nb3S4 Be3Nb BeS

Computed at

2021-09-29 17:21:05

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: agm002040271).

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 agm002040271
data_agm002040271
_cell_length_a     6.47984
_cell_length_b     3.29988
_cell_length_c     9.14865
_cell_angle_alpha  90.00000
_cell_angle_beta   118.41080
_cell_angle_gamma  90.00000
_cell_volume       172.06201
_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
  Be1 Be 0.02847 0.00000 0.90206 1.00000
  Be2 Be 0.97153 0.00000 0.09794 1.00000
  Be3 Be 0.02847 0.50000 0.40206 1.00000
  Be4 Be 0.97153 0.50000 0.59794 1.00000
  Nb1 Nb 0.69430 0.00000 0.38319 1.00000
  Nb2 Nb 0.30570 0.00000 0.61681 1.00000
  Nb3 Nb 0.69430 0.50000 0.88319 1.00000
  Nb4 Nb 0.30570 0.50000 0.11681 1.00000
  S1 S 0.72576 0.00000 0.68209 1.00000
  S2 S 0.27424 0.00000 0.31791 1.00000
  S3 S 0.72576 0.50000 0.18209 1.00000
  S4 S 0.27424 0.50000 0.81791 1.00000
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