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Zr5(NpBi)2

Alexandria ALEX

Alex-ID: agm009243752 · Space group: C2/m (#12)

Basic Information

Formula
Zr5(NpBi)2
Alex-ID
agm009243752
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.37
ų
Cell a
3.7170
Å
Cell b
7.7317
Å
Cell c
8.8966
Å
α angle
64.08
°
β angle
65.29
°
γ angle
76.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(NpBi)2
Zr
5.00 · 55.6%
Np
2.00 · 22.2%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-76.9649
eV
Raw total energy
-76.9649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.9249
Total magnetisation
4.2670
μB

Additional Information

Prototype ID

A2B2C5_488_spg12

Decomposition

Zr3Bi Zr2Bi Np

Computed at

2024-03-09 02:20:30.936304

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: agm009243752).

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 agm009243752
data_agm009243752
_cell_length_a     3.71699
_cell_length_b     7.73172
_cell_length_c     8.89657
_cell_angle_alpha  64.07584
_cell_angle_beta   65.29074
_cell_angle_gamma  76.09283
_cell_volume       208.37428
_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
  Zr1 Zr 0.09871 0.45221 0.67527 1.00000
  Zr2 Zr 0.90129 0.54779 0.32473 1.00000
  Zr3 Zr 0.55661 0.20797 0.33942 1.00000
  Zr4 Zr 0.44339 0.79203 0.66058 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.30454 0.38792 0.00147 1.00000
  Np2 Np 0.69546 0.61208 0.99853 1.00000
  Bi1 Bi 0.23476 0.87615 0.32718 1.00000
  Bi2 Bi 0.76524 0.12385 0.67282 1.00000
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