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Ca2Np5H2

Alexandria ALEX

Alex-ID: agm007013437 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Np5H2
Alex-ID
agm007013437
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.97
ų
Cell a
3.5992
Å
Cell b
4.9175
Å
Cell c
10.3356
Å
α angle
91.87
°
β angle
93.53
°
γ angle
85.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Np5H2
Ca
2.00 · 22.2%
Np
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3524
eV/atom
Formation energy
0.1334
eV/atom
Corrected total energy
-73.9865
eV
Raw total energy
-73.9865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
14.5995
Total magnetisation
5.4785
μB

Additional Information

Prototype ID

A2B2C5_898_spg12

Decomposition

Ca Np CaH2

Computed at

2024-03-15 08:04:15.842393

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: agm007013437).

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 agm007013437
data_agm007013437
_cell_length_a     3.59916
_cell_length_b     4.91754
_cell_length_c     10.33561
_cell_angle_alpha  91.87351
_cell_angle_beta   93.53417
_cell_angle_gamma  85.60435
_cell_volume       181.97303
_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 0.27544 0.77358 0.60094 1.00000
  Ca2 Ca 0.72456 0.22642 0.39906 1.00000
  Np1 Np 0.56098 0.66883 0.92004 1.00000
  Np2 Np 0.43902 0.33117 0.07996 1.00000
  Np3 Np 0.80899 0.26636 0.79637 1.00000
  Np4 Np 0.19101 0.73364 0.20363 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24316 0.94958 0.39686 1.00000
  H2 H 0.75684 0.05042 0.60314 1.00000
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