Navigation

HEAS Data Platform · Materials Science Database

NpCd(H3Pt)2

Alexandria ALEX

Alex-ID: agm007458339 · Space group: C2/c (#15)

Basic Information

Formula
NpCd(H3Pt)2
Alex-ID
agm007458339
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
212.80
ų
Cell a
6.3166
Å
Cell b
6.3166
Å
Cell c
5.9021
Å
α angle
79.66
°
β angle
79.66
°
γ angle
108.32
°

Composition

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

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-94.6985
eV
Raw total energy
-94.6985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.5224
Total magnetisation
8.4310
μB

Additional Information

Prototype ID

ABC2D6_675_spg15

Decomposition

CdHPt Np(HPt)3 CdH6Pt NpH3

Computed at

2024-03-26 05:33:26.696630

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: agm007458339).

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 agm007458339
data_agm007458339
_cell_length_a     6.31664
_cell_length_b     6.31664
_cell_length_c     5.90214
_cell_angle_alpha  79.66238
_cell_angle_beta   79.66238
_cell_angle_gamma  108.32373
_cell_volume       212.79573
_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 0.83734 0.16266 0.25000 1.00000
  Np2 Np 0.16266 0.83734 0.75000 1.00000
  Cd1 Cd 0.36259 0.63741 0.25000 1.00000
  Cd2 Cd 0.63741 0.36259 0.75000 1.00000
  H1 H 0.43552 0.97759 0.38306 1.00000
  H2 H 0.02241 0.56448 0.11694 1.00000
  H3 H 0.56448 0.02241 0.61694 1.00000
  H4 H 0.97759 0.43552 0.88306 1.00000
  H5 H 0.17666 0.18683 0.45401 1.00000
  H6 H 0.81317 0.82334 0.04599 1.00000
  H7 H 0.82334 0.81317 0.54599 1.00000
  H8 H 0.18683 0.17666 0.95401 1.00000
  H9 H 0.54873 0.32240 0.12120 1.00000
  H10 H 0.67760 0.45127 0.37880 1.00000
  H11 H 0.45127 0.67760 0.87880 1.00000
  H12 H 0.32240 0.54873 0.62120 1.00000
  Pt1 Pt 0.08575 0.30754 0.67450 1.00000
  Pt2 Pt 0.69246 0.91425 0.82550 1.00000
  Pt3 Pt 0.91425 0.69246 0.32550 1.00000
  Pt4 Pt 0.30754 0.08575 0.17450 1.00000
Get direct link