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Np2B2PtRh5

Alexandria ALEX

Alex-ID: agm005131744 · Space group: P4/mbm (#127)

Basic Information

Formula
Np2B2PtRh5
Alex-ID
agm005131744
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
294.81
ų
Cell a
3.3877
Å
Cell b
9.3288
Å
Cell c
9.3288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2B2PtRh5
Np
4.00 · 20.0%
B
4.00 · 20.0%
Pt
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.3868
eV/atom
Corrected total energy
-171.8996
eV
Raw total energy
-171.8996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.1985
Total magnetisation
10.7902
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Np2BRh6 Np2B(PtRh2)2 NpB2Rh3

Computed at

2022-07-14 14:25:06.099129

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: agm005131744).

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 agm005131744
data_agm005131744
_cell_length_a     3.38767
_cell_length_b     9.32876
_cell_length_c     9.32876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.81481
_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 0.67992 0.17992 1.00000
  Np2 Np 0.00000 0.32008 0.82008 1.00000
  Np3 Np 0.00000 0.17992 0.32008 1.00000
  Np4 Np 0.00000 0.82008 0.67992 1.00000
  B1 B 0.00000 0.11996 0.61996 1.00000
  B2 B 0.00000 0.88004 0.38004 1.00000
  B3 B 0.00000 0.61996 0.88004 1.00000
  B4 B 0.00000 0.38004 0.11996 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.22195 0.07265 1.00000
  Rh2 Rh 0.50000 0.77805 0.92735 1.00000
  Rh3 Rh 0.50000 0.07265 0.77805 1.00000
  Rh4 Rh 0.50000 0.72195 0.42735 1.00000
  Rh5 Rh 0.50000 0.92735 0.22195 1.00000
  Rh6 Rh 0.50000 0.27805 0.57265 1.00000
  Rh7 Rh 0.50000 0.57265 0.72195 1.00000
  Rh8 Rh 0.50000 0.42735 0.27805 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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