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Np2CrCuH

Alexandria ALEX

Alex-ID: agm007640249 · Space group: P2_1/m (#11)

Basic Information

Formula
Np2CrCuH
Alex-ID
agm007640249
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
137.61
ų
Cell a
4.3274
Å
Cell b
5.7533
Å
Cell c
5.9363
Å
α angle
68.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2CrCuH
Np
4.00 · 40.0%
Cr
2.00 · 20.0%
Cu
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
0.1346
eV/atom
Corrected total energy
-84.4632
eV
Raw total energy
-84.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
13.9007
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

ABCD2_69_spg11

Decomposition

NpH3 Np Cu Cr

Computed at

2024-06-04 04:16:39.213449

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: agm007640249).

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 agm007640249
data_agm007640249
_cell_length_a     4.32738
_cell_length_b     5.75334
_cell_length_c     5.93632
_cell_angle_alpha  68.60229
_cell_angle_beta   89.99586
_cell_angle_gamma  90.00041
_cell_volume       137.60861
_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 0.24996 0.88890 0.49563 1.00000
  Np2 Np 0.24997 0.73123 0.93131 1.00000
  Np3 Np 0.75004 0.11110 0.50437 1.00000
  Np4 Np 0.75003 0.26877 0.06869 1.00000
  Cr1 Cr 0.75009 0.53199 0.71299 1.00000
  Cr2 Cr 0.24991 0.46801 0.28701 1.00000
  Cu1 Cu 0.74995 0.71249 0.26044 1.00000
  Cu2 Cu 0.25005 0.28751 0.73956 1.00000
  H1 H 0.74991 0.91373 0.94653 1.00000
  H2 H 0.25009 0.08627 0.05347 1.00000
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