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MgNpP2Rh5

Alexandria ALEX

Alex-ID: agm005172884 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgNpP2Rh5
Alex-ID
agm005172884
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
161.87
ų
Cell a
4.0512
Å
Cell b
4.0512
Å
Cell c
9.8626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNpP2Rh5
Mg
1.00 · 11.1%
Np
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2820
eV/atom
Formation energy
-0.4211
eV/atom
Corrected total energy
-65.9024
eV
Raw total energy
-65.9024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.8122
Total magnetisation
3.8823
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Np6P13Rh20 NpRh3 Mg5NpRh6 PRh2

Computed at

2023-01-16 06:31:39.142241

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: agm005172884).

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 agm005172884
data_agm005172884
_cell_length_a     4.05120
_cell_length_b     4.05120
_cell_length_c     9.86259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.86723
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.26964 1.00000
  P2 P 0.50000 0.50000 0.73036 1.00000
  Rh1 Rh 0.00000 0.50000 0.17116 1.00000
  Rh2 Rh 0.50000 0.00000 0.17116 1.00000
  Rh3 Rh 0.00000 0.50000 0.82884 1.00000
  Rh4 Rh 0.50000 0.00000 0.82884 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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