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MgNp2PtRh5

Alexandria ALEX

Alex-ID: agm005176003 · Space group: I4/mcm (#140)

Basic Information

Formula
MgNp2PtRh5
Alex-ID
agm005176003
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
313.66
ų
Cell a
6.9730
Å
Cell b
6.9730
Å
Cell c
8.1194
Å
α angle
115.43
°
β angle
115.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp2PtRh5
Mg
2.00 · 11.1%
Np
4.00 · 22.2%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3838
eV/atom
Formation energy
-0.1234
eV/atom
Corrected total energy
-142.8637
eV
Raw total energy
-142.8637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.7945
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

MgPt NpRh NpRh3

Computed at

2023-01-16 06:54:55.083116

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: agm005176003).

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 agm005176003
data_agm005176003
_cell_length_a     6.97297
_cell_length_b     6.97297
_cell_length_c     8.11944
_cell_angle_alpha  115.42949
_cell_angle_beta   115.42949
_cell_angle_gamma  90.00000
_cell_volume       313.65771
_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 0.25000 0.25000 0.50000 1.00000
  Mg2 Mg 0.75000 0.75000 0.50000 1.00000
  Np1 Np 0.11985 0.38015 0.00000 1.00000
  Np2 Np 0.61985 0.11985 0.00000 1.00000
  Np3 Np 0.38015 0.88015 1.00000 1.00000
  Np4 Np 0.88015 0.61985 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.91360 0.41360 0.28862 1.00000
  Rh2 Rh 0.62498 0.12498 0.71138 1.00000
  Rh3 Rh 0.08640 0.58640 0.71138 1.00000
  Rh4 Rh 0.12498 0.08640 0.71138 1.00000
  Rh5 Rh 0.58640 0.62498 0.71138 1.00000
  Rh6 Rh 0.87502 0.91360 0.28862 1.00000
  Rh7 Rh 0.41360 0.37502 0.28862 1.00000
  Rh8 Rh 0.37502 0.87502 0.28862 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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