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CaNp(CuH3)2

Alexandria ALEX

Alex-ID: agm098008111 · Space group: Cm (#8)

Basic Information

Formula
CaNp(CuH3)2
Alex-ID
agm098008111
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.84
ų
Cell a
3.6709
Å
Cell b
6.3097
Å
Cell c
6.5186
Å
α angle
128.41
°
β angle
90.00
°
γ angle
106.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNp(CuH3)2
Ca
1.00 · 10.0%
Np
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
-0.1625
eV/atom
Corrected total energy
-44.3263
eV
Raw total energy
-44.3263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.0793
Total magnetisation
4.0598
μB

Additional Information

Prototype ID

ABC2D6_892_spg1

Decomposition

CaNpH6 Cu

Computed at

2025-04-29 17:45:55

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: agm098008111).

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 agm098008111
data_agm098008111
_cell_length_a     3.67089
_cell_length_b     6.30975
_cell_length_c     6.51861
_cell_angle_alpha  128.41202
_cell_angle_beta   89.99605
_cell_angle_gamma  106.92388
_cell_volume       109.84278
_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
  Ca1 Ca 0.61285 0.17600 0.75569 1.00000
  Np1 Np 0.02096 0.99204 0.12636 1.00000
  Cu1 Cu 0.82005 0.58899 0.41825 1.00000
  Cu2 Cu 0.29002 0.53036 0.67309 1.00000
  H1 H 0.11945 0.18933 0.55182 1.00000
  H2 H 0.86253 0.67463 0.21680 1.00000
  H3 H 0.28175 0.51324 0.40650 1.00000
  H4 H 0.00149 0.95339 0.75171 1.00000
  H5 H 0.61873 0.18755 0.10971 1.00000
  H6 H 0.37217 0.69447 0.99007 1.00000
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