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Np2MnBi4

Alexandria ALEX

Alex-ID: agm012811797 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Np2MnBi4
Alex-ID
agm012811797
Elements
3
Sites
7
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
193.98
ų
Cell a
4.6021
Å
Cell b
4.6021
Å
Cell c
9.1590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2MnBi4
Np
2.00 · 28.6%
Mn
1.00 · 14.3%
Bi
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
0.0880
eV/atom
Corrected total energy
-49.9588
eV
Raw total energy
-49.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0765
Total magnetisation
4.7525
μB

Additional Information

Prototype ID

AB2C4_1013_spg10

Decomposition

Bi Mn Np2Bi

Computed at

2024-07-10 20:27:00.006227

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: agm012811797).

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 agm012811797
data_agm012811797
_cell_length_a     4.60206
_cell_length_b     4.60206
_cell_length_c     9.15899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.97769
_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 0.50000 0.00000 0.78081 1.00000
  Np2 Np 0.00000 0.50000 0.21919 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.15571 1.00000
  Bi2 Bi 0.00000 0.50000 0.84429 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.00000 0.00000 0.50000 1.00000
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