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Nb2As

Alexandria ALEX

Alex-ID: agm005248290 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Nb2As
Alex-ID
agm005248290
Elements
2
Sites
54
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
937.25
ų
Cell a
3.5260
Å
Cell b
14.2744
Å
Cell c
18.6215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2As
Nb
36.00 · 66.7%
As
18.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5511
eV/atom
Corrected total energy
-475.9604
eV
Raw total energy
-475.9604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
26.2620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_576_spg51

Decomposition

Nb2As

Computed at

2024-10-03 21:32:53

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: agm005248290).

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 agm005248290
data_agm005248290
_cell_length_a     3.52599
_cell_length_b     14.27441
_cell_length_c     18.62154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       937.24795
_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 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Nb5 Nb 0.00000 0.12094 0.25000 1.00000
  Nb6 Nb 0.00000 0.87906 0.75000 1.00000
  Nb7 Nb 0.00000 0.38267 0.25000 1.00000
  Nb8 Nb 0.00000 0.61733 0.75000 1.00000
  Nb9 Nb 0.00000 0.88950 0.25000 1.00000
  Nb10 Nb 0.00000 0.11050 0.75000 1.00000
  Nb11 Nb 0.50000 0.55787 0.25000 1.00000
  Nb12 Nb 0.50000 0.44213 0.75000 1.00000
  Nb13 Nb 0.00000 0.34122 0.43763 1.00000
  Nb14 Nb 0.00000 0.65878 0.56237 1.00000
  Nb15 Nb 0.00000 0.34122 0.06237 1.00000
  Nb16 Nb 0.00000 0.65878 0.93763 1.00000
  Nb17 Nb 0.00000 0.56995 0.37917 1.00000
  Nb18 Nb 0.00000 0.43005 0.62083 1.00000
  Nb19 Nb 0.00000 0.56995 0.12083 1.00000
  Nb20 Nb 0.00000 0.43005 0.87917 1.00000
  Nb21 Nb 0.50000 0.15777 0.49787 1.00000
  Nb22 Nb 0.50000 0.84223 0.50213 1.00000
  Nb23 Nb 0.50000 0.15777 0.00213 1.00000
  Nb24 Nb 0.50000 0.84223 0.99787 1.00000
  Nb25 Nb 0.50000 0.00397 0.34826 1.00000
  Nb26 Nb 0.50000 0.99603 0.65174 1.00000
  Nb27 Nb 0.50000 0.00397 0.15174 1.00000
  Nb28 Nb 0.50000 0.99603 0.84826 1.00000
  Nb29 Nb 0.50000 0.24216 0.33288 1.00000
  Nb30 Nb 0.50000 0.75784 0.66712 1.00000
  Nb31 Nb 0.50000 0.24216 0.16712 1.00000
  Nb32 Nb 0.50000 0.75784 0.83288 1.00000
  Nb33 Nb 0.50000 0.23689 0.83589 1.00000
  Nb34 Nb 0.50000 0.76311 0.16411 1.00000
  Nb35 Nb 0.50000 0.23689 0.66411 1.00000
  Nb36 Nb 0.50000 0.76311 0.33589 1.00000
  As1 As 0.00000 0.68848 0.25000 1.00000
  As2 As 0.00000 0.31152 0.75000 1.00000
  As3 As 0.00000 0.13502 0.39488 1.00000
  As4 As 0.00000 0.86498 0.60512 1.00000
  As5 As 0.00000 0.13502 0.10512 1.00000
  As6 As 0.00000 0.86498 0.89488 1.00000
  As7 As 0.00000 0.12643 0.89542 1.00000
  As8 As 0.00000 0.87357 0.10458 1.00000
  As9 As 0.00000 0.12643 0.60458 1.00000
  As10 As 0.00000 0.87357 0.39542 1.00000
  As11 As 0.50000 0.43122 0.35655 1.00000
  As12 As 0.50000 0.56878 0.64345 1.00000
  As13 As 0.50000 0.43122 0.14345 1.00000
  As14 As 0.50000 0.56878 0.85655 1.00000
  As15 As 0.50000 0.32707 0.95457 1.00000
  As16 As 0.50000 0.67293 0.04543 1.00000
  As17 As 0.50000 0.32707 0.54543 1.00000
  As18 As 0.50000 0.67293 0.45457 1.00000
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