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NpCr2SiH8

Alexandria ALEX

Alex-ID: agm007454787 · Space group: C2/m (#12)

Basic Information

Formula
NpCr2SiH8
Alex-ID
agm007454787
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.93
ų
Cell a
4.2372
Å
Cell b
4.2372
Å
Cell c
6.1822
Å
α angle
70.65
°
β angle
70.65
°
γ angle
57.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr2SiH8
Np
1.00 · 8.3%
Cr
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-64.2418
eV
Raw total energy
-64.2418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
11.8508
Total magnetisation
1.8732
μB

Additional Information

Prototype ID

ABC2D8_204_spg12

Decomposition

SiH20 Cr3Si NpH3 CrSi2

Computed at

2024-07-09 21:19:05.099956

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: agm007454787).

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 agm007454787
data_agm007454787
_cell_length_a     4.23722
_cell_length_b     4.23722
_cell_length_c     6.18225
_cell_angle_alpha  70.64924
_cell_angle_beta   70.64924
_cell_angle_gamma  57.79645
_cell_volume       86.93385
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.70017 0.70017 0.39181 1.00000
  Cr2 Cr 0.29983 0.29983 0.60819 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.07747 0.07747 0.82999 1.00000
  H2 H 0.30847 0.30847 0.34700 1.00000
  H3 H 0.92253 0.92253 0.17001 1.00000
  H4 H 0.69153 0.69153 0.65300 1.00000
  H5 H 0.43222 0.93021 0.18136 1.00000
  H6 H 0.56778 0.06979 0.81864 1.00000
  H7 H 0.93021 0.43222 0.18136 1.00000
  H8 H 0.06979 0.56778 0.81864 1.00000
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