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Nd4Bi2SbP

Alexandria ALEX

Alex-ID: agm004863689 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Nd4Bi2SbP
Alex-ID
agm004863689
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.14
ų
Cell a
4.4518
Å
Cell b
7.7945
Å
Cell c
7.7529
Å
α angle
70.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Bi2SbP
Nd
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
1.00 · 12.5%
P
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-1.1133
eV/atom
Corrected total energy
-45.2902
eV
Raw total energy
-45.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
1.3396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Nd4BiSb3 Nd4Bi3Sb NdP

Computed at

2022-07-19 09:05:03.862431

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: agm004863689).

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 agm004863689
data_agm004863689
_cell_length_a     4.45182
_cell_length_b     7.79453
_cell_length_c     7.75291
_cell_angle_alpha  70.85025
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       254.13851
_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 0.00000 0.73584 0.74322 1.00000
  Nd2 Nd 1.00000 0.26416 0.25678 1.00000
  Nd3 Nd 0.50000 0.72851 0.26806 1.00000
  Nd4 Nd 0.50000 0.27149 0.73194 1.00000
  Bi1 Bi 0.00000 0.00000 1.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 1.00000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
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