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Np2ZnB2Rh5

Alexandria ALEX

Alex-ID: agm005137991 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Np2ZnB2Rh5
Alex-ID
agm005137991
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
290.99
ų
Cell a
3.1830
Å
Cell b
9.5615
Å
Cell c
9.5615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2ZnB2Rh5
Np
4.00 · 20.0%
Zn
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.4377
eV/atom
Corrected total energy
-163.2978
eV
Raw total energy
-163.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
40.2227
Total magnetisation
13.3369
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

NpZn3Rh4 NpRh NpB2Rh3

Computed at

2022-07-14 15:13:07.634398

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: agm005137991).

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 agm005137991
data_agm005137991
_cell_length_a     3.18296
_cell_length_b     9.56153
_cell_length_c     9.56153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.99491
_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 0.00000 0.67774 0.17774 1.00000
  Np2 Np 0.00000 0.32226 0.82226 1.00000
  Np3 Np 0.00000 0.17774 0.32226 1.00000
  Np4 Np 0.00000 0.82226 0.67774 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12234 0.62234 1.00000
  B2 B 0.00000 0.87766 0.37766 1.00000
  B3 B 0.00000 0.62234 0.87766 1.00000
  B4 B 0.00000 0.37766 0.12234 1.00000
  Rh1 Rh 0.50000 0.22035 0.06896 1.00000
  Rh2 Rh 0.50000 0.77965 0.93104 1.00000
  Rh3 Rh 0.50000 0.06896 0.77965 1.00000
  Rh4 Rh 0.50000 0.72035 0.43104 1.00000
  Rh5 Rh 0.50000 0.93104 0.22035 1.00000
  Rh6 Rh 0.50000 0.27965 0.56896 1.00000
  Rh7 Rh 0.50000 0.56896 0.72035 1.00000
  Rh8 Rh 0.50000 0.43104 0.27965 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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