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NpCoBi3

Alexandria ALEX

Alex-ID: agm013336951 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
NpCoBi3
Alex-ID
agm013336951
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
506.49
ų
Cell a
6.2903
Å
Cell b
6.5162
Å
Cell c
12.3567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCoBi3
Np
4.00 · 20.0%
Co
4.00 · 20.0%
Bi
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
0.0784
eV/atom
Corrected total energy
-125.2615
eV
Raw total energy
-125.2615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
44.5320
Total magnetisation
12.3527
μB

Additional Information

Prototype ID

ABC3_352_spg57

Decomposition

NpCo Bi

Computed at

2024-06-24 11:20:32.825266

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: agm013336951).

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 agm013336951
data_agm013336951
_cell_length_a     6.29027
_cell_length_b     6.51622
_cell_length_c     12.35673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.48744
_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
  Np1 Np 0.25000 0.97298 0.79292 1.00000
  Np2 Np 0.75000 0.02702 0.20708 1.00000
  Np3 Np 0.25000 0.47298 0.20708 1.00000
  Np4 Np 0.75000 0.52702 0.79292 1.00000
  Co1 Co 0.00000 0.25000 0.37378 1.00000
  Co2 Co 0.00000 0.75000 0.62622 1.00000
  Co3 Co 0.50000 0.75000 0.62622 1.00000
  Co4 Co 0.50000 0.25000 0.37378 1.00000
  Bi1 Bi 0.00000 0.25000 0.99676 1.00000
  Bi2 Bi 0.00000 0.75000 0.00324 1.00000
  Bi3 Bi 0.50000 0.75000 0.00324 1.00000
  Bi4 Bi 0.50000 0.25000 0.99676 1.00000
  Bi5 Bi 0.25000 0.09878 0.54148 1.00000
  Bi6 Bi 0.75000 0.90122 0.45852 1.00000
  Bi7 Bi 0.25000 0.59878 0.45852 1.00000
  Bi8 Bi 0.75000 0.40122 0.54148 1.00000
  Bi9 Bi 0.25000 0.48019 0.74052 1.00000
  Bi10 Bi 0.75000 0.51981 0.25948 1.00000
  Bi11 Bi 0.25000 0.98019 0.25948 1.00000
  Bi12 Bi 0.75000 0.01981 0.74052 1.00000
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