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MgNp(H3Pt)2

Alexandria ALEX

Alex-ID: agm007458218 · Space group: C2/c (#15)

Basic Information

Formula
MgNp(H3Pt)2
Alex-ID
agm007458218
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.73
ų
Cell a
6.0289
Å
Cell b
6.0289
Å
Cell c
6.0199
Å
α angle
77.30
°
β angle
77.30
°
γ angle
101.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp(H3Pt)2
Mg
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.3406
eV/atom
Corrected total energy
-99.1117
eV
Raw total energy
-99.1117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.8463
Total magnetisation
8.2737
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

MgH6Pt MgPt NpPt3 NpH3

Computed at

2024-02-09 00:14:09

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: agm007458218).

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 agm007458218
data_agm007458218
_cell_length_a     6.02895
_cell_length_b     6.02895
_cell_length_c     6.01987
_cell_angle_alpha  77.30464
_cell_angle_beta   77.30464
_cell_angle_gamma  101.83081
_cell_volume       200.73096
_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 0.59972 0.40028 0.75000 1.00000
  Mg2 Mg 0.40028 0.59972 0.25000 1.00000
  Np1 Np 0.16437 0.83563 0.75000 1.00000
  Np2 Np 0.83563 0.16437 0.25000 1.00000
  H1 H 0.55119 0.08946 0.61876 1.00000
  H2 H 0.91054 0.44881 0.88124 1.00000
  H3 H 0.44881 0.91054 0.38124 1.00000
  H4 H 0.08946 0.55119 0.11876 1.00000
  H5 H 0.83397 0.79927 0.53683 1.00000
  H6 H 0.20073 0.16603 0.96317 1.00000
  H7 H 0.16603 0.20073 0.46317 1.00000
  H8 H 0.79927 0.83397 0.03683 1.00000
  H9 H 0.46843 0.68052 0.87332 1.00000
  H10 H 0.31948 0.53157 0.62668 1.00000
  H11 H 0.53157 0.31948 0.12668 1.00000
  H12 H 0.68052 0.46843 0.37332 1.00000
  Pt1 Pt 0.94064 0.67853 0.32015 1.00000
  Pt2 Pt 0.32147 0.05936 0.17985 1.00000
  Pt3 Pt 0.05936 0.32147 0.67985 1.00000
  Pt4 Pt 0.67853 0.94064 0.82015 1.00000
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