Navigation

HEAS Data Platform · Materials Science Database

Np4CoH2

Alexandria ALEX

Alex-ID: agm096775151 · Space group: P2/m (#10)

Basic Information

Formula
Np4CoH2
Alex-ID
agm096775151
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
95.89
ų
Cell a
3.5743
Å
Cell b
3.4633
Å
Cell c
7.7502
Å
α angle
90.02
°
β angle
88.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4CoH2
Np
4.00 · 57.1%
Co
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.0428
eV/atom
Corrected total energy
-65.6655
eV
Raw total energy
-65.6655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5705
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C4_796_spg10

Decomposition

NpCo Np NpH3

Computed at

2025-04-10 19:48:17

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: agm096775151).

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 agm096775151
data_agm096775151
_cell_length_a     3.57426
_cell_length_b     3.46333
_cell_length_c     7.75021
_cell_angle_alpha  90.01529
_cell_angle_beta   88.27324
_cell_angle_gamma  90.00243
_cell_volume       95.89484
_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 0.72911 0.49999 0.79327 1.00000
  Np2 Np 0.85514 0.00014 0.37161 1.00000
  Np3 Np 0.43002 0.99988 0.62826 1.00000
  Np4 Np 0.55749 0.50002 0.20596 1.00000
  Co1 Co 0.14395 0.99997 0.99985 1.00000
  H1 H 0.64429 1.00000 0.99970 1.00000
  H2 H 0.14000 0.50001 0.50134 1.00000
Get direct link