Navigation

HEAS Data Platform · Materials Science Database

Np2Be2ZnRh5

Alexandria ALEX

Alex-ID: agm032134617 · Space group: P4/mbm (#127)

Basic Information

Formula
Np2Be2ZnRh5
Alex-ID
agm032134617
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
298.90
ų
Cell a
9.4842
Å
Cell b
9.4842
Å
Cell c
3.3230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Be2ZnRh5
Np
4.00 · 20.0%
Be
4.00 · 20.0%
Zn
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.4709
eV/atom
Corrected total energy
-152.1560
eV
Raw total energy
-152.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
42.0033
Total magnetisation
12.3463
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Np2ZnRh5 NpRh NpZn3Rh4 Be6ZnRh5

Computed at

2024-10-03 02:33:50.749041

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: agm032134617).

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 agm032134617
data_agm032134617
_cell_length_a     9.48415
_cell_length_b     9.48415
_cell_length_c     3.32302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.90328
_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 0.82255 0.32255 0.00000 1.00000
  Np2 Np 0.17745 0.67745 0.00000 1.00000
  Np3 Np 0.67745 0.82255 0.00000 1.00000
  Np4 Np 0.32255 0.17745 0.00000 1.00000
  Be1 Be 0.37920 0.87920 0.00000 1.00000
  Be2 Be 0.62080 0.12080 0.00000 1.00000
  Be3 Be 0.12080 0.37920 0.00000 1.00000
  Be4 Be 0.87920 0.62080 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.92829 0.78872 0.50000 1.00000
  Rh2 Rh 0.07171 0.21128 0.50000 1.00000
  Rh3 Rh 0.21128 0.92829 0.50000 1.00000
  Rh4 Rh 0.57171 0.28872 0.50000 1.00000
  Rh5 Rh 0.78872 0.07171 0.50000 1.00000
  Rh6 Rh 0.42829 0.71128 0.50000 1.00000
  Rh7 Rh 0.28872 0.42829 0.50000 1.00000
  Rh8 Rh 0.71128 0.57171 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.50000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link