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NdNp(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709607 · Space group: C2/c (#15)

Basic Information

Formula
NdNp(H3Pt)2
Alex-ID
agm007709607
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
222.32
ų
Cell a
6.2906
Å
Cell b
6.2906
Å
Cell c
6.0479
Å
α angle
78.84
°
β angle
78.84
°
γ angle
102.40
°

Composition

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

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-107.9368
eV
Raw total energy
-107.9368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.8295
Total magnetisation
9.0390
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

NdH4Pt NpH3 NpPt3

Computed at

2024-03-15 22:48:59.706955

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: agm007709607).

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 agm007709607
data_agm007709607
_cell_length_a     6.29061
_cell_length_b     6.29061
_cell_length_c     6.04787
_cell_angle_alpha  78.84020
_cell_angle_beta   78.84020
_cell_angle_gamma  102.39504
_cell_volume       222.31781
_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
  Nd1 Nd 0.85236 0.14764 0.75000 1.00000
  Nd2 Nd 0.14764 0.85236 0.25000 1.00000
  Np1 Np 0.43878 0.56122 0.75000 1.00000
  Np2 Np 0.56122 0.43878 0.25000 1.00000
  H1 H 0.44486 0.89275 0.88208 1.00000
  H2 H 0.10725 0.55514 0.61792 1.00000
  H3 H 0.55514 0.10725 0.11792 1.00000
  H4 H 0.89275 0.44486 0.38208 1.00000
  H5 H 0.16867 0.21327 0.98449 1.00000
  H6 H 0.78673 0.83133 0.51551 1.00000
  H7 H 0.83133 0.78673 0.01551 1.00000
  H8 H 0.21327 0.16867 0.48449 1.00000
  H9 H 0.55432 0.27662 0.62717 1.00000
  H10 H 0.72338 0.44568 0.87283 1.00000
  H11 H 0.44568 0.72338 0.37283 1.00000
  H12 H 0.27662 0.55432 0.12717 1.00000
  Pt1 Pt 0.03668 0.32924 0.18620 1.00000
  Pt2 Pt 0.67076 0.96332 0.31380 1.00000
  Pt3 Pt 0.96332 0.67076 0.81380 1.00000
  Pt4 Pt 0.32924 0.03668 0.68620 1.00000
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