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CeNp(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709136 · Space group: C2/c (#15)

Basic Information

Formula
CeNp(H3Pt)2
Alex-ID
agm007709136
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.19
ų
Cell a
6.2907
Å
Cell b
6.2907
Å
Cell c
6.0076
Å
α angle
78.54
°
β angle
78.54
°
γ angle
101.50
°

Composition

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

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.4528
eV/atom
Corrected total energy
-110.0349
eV
Raw total energy
-110.0349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
28.8069
Total magnetisation
10.7258
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

CeH3Pt Ce(HPt)3 NpH3

Computed at

2024-03-15 21:11:37.262880

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: agm007709136).

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 agm007709136
data_agm007709136
_cell_length_a     6.29069
_cell_length_b     6.29069
_cell_length_c     6.00757
_cell_angle_alpha  78.54132
_cell_angle_beta   78.54132
_cell_angle_gamma  101.49674
_cell_volume       221.18584
_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
  Ce1 Ce 0.85192 0.14808 0.75000 1.00000
  Ce2 Ce 0.14808 0.85192 0.25000 1.00000
  Np1 Np 0.43916 0.56084 0.75000 1.00000
  Np2 Np 0.56084 0.43916 0.25000 1.00000
  H1 H 0.44623 0.89120 0.88376 1.00000
  H2 H 0.10880 0.55377 0.61624 1.00000
  H3 H 0.55377 0.10880 0.11624 1.00000
  H4 H 0.89120 0.44623 0.38376 1.00000
  H5 H 0.16767 0.21394 0.97828 1.00000
  H6 H 0.78606 0.83233 0.52172 1.00000
  H7 H 0.83233 0.78606 0.02172 1.00000
  H8 H 0.21394 0.16767 0.47828 1.00000
  H9 H 0.55242 0.27371 0.62969 1.00000
  H10 H 0.72629 0.44758 0.87031 1.00000
  H11 H 0.44758 0.72629 0.37031 1.00000
  H12 H 0.27371 0.55242 0.12969 1.00000
  Pt1 Pt 0.03531 0.32615 0.18763 1.00000
  Pt2 Pt 0.67385 0.96469 0.31237 1.00000
  Pt3 Pt 0.96469 0.67385 0.81237 1.00000
  Pt4 Pt 0.32615 0.03531 0.68763 1.00000
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