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NdBi2As3

Alexandria ALEX

Alex-ID: agm071159628 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
NdBi2As3
Alex-ID
agm071159628
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
916.26
ų
Cell a
9.7127
Å
Cell b
9.7127
Å
Cell c
9.7127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBi2As3
Nd
4.00 · 16.7%
Bi
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2453
eV/atom
Formation energy
-0.2582
eV/atom
Corrected total energy
-112.1282
eV
Raw total energy
-112.1282
eV

Electronic Structure

Indirect band gap
0.6962
eV
Direct band gap
0.7402
eV
DOS at Fermi level
-0.6041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_752_spg212

Decomposition

As Bi NdAs

Computed at

2024-08-05 15:52:25.377143

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: agm071159628).

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 agm071159628
data_agm071159628
_cell_length_a     9.71269
_cell_length_b     9.71269
_cell_length_c     9.71269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       916.26068
_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
  Nd1 Nd 0.12500 0.12500 0.12500 1.00000
  Nd2 Nd 0.37500 0.87500 0.62500 1.00000
  Nd3 Nd 0.87500 0.62500 0.37500 1.00000
  Nd4 Nd 0.62500 0.37500 0.87500 1.00000
  Bi1 Bi 0.52279 0.52279 0.52279 1.00000
  Bi2 Bi 0.97721 0.47721 0.02279 1.00000
  Bi3 Bi 0.47721 0.02279 0.97721 1.00000
  Bi4 Bi 0.02279 0.97721 0.47721 1.00000
  Bi5 Bi 0.77279 0.27279 0.22721 1.00000
  Bi6 Bi 0.72721 0.72721 0.72721 1.00000
  Bi7 Bi 0.27279 0.22721 0.77279 1.00000
  Bi8 Bi 0.22721 0.77279 0.27279 1.00000
  As1 As 0.62500 0.79074 0.45926 1.00000
  As2 As 0.87500 0.20926 0.95926 1.00000
  As3 As 0.37500 0.29074 0.04074 1.00000
  As4 As 0.12500 0.70926 0.54074 1.00000
  As5 As 0.45926 0.62500 0.79074 1.00000
  As6 As 0.95926 0.87500 0.20926 1.00000
  As7 As 0.04074 0.37500 0.29074 1.00000
  As8 As 0.54074 0.12500 0.70926 1.00000
  As9 As 0.79074 0.45926 0.62500 1.00000
  As10 As 0.20926 0.95926 0.87500 1.00000
  As11 As 0.29074 0.04074 0.37500 1.00000
  As12 As 0.70926 0.54074 0.12500 1.00000
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