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Ac8NpH4

Alexandria ALEX

Alex-ID: agm097794130 · Space group: Cm (#8)

Basic Information

Formula
Ac8NpH4
Alex-ID
agm097794130
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
395.90
ų
Cell a
3.9819
Å
Cell b
11.3592
Å
Cell c
10.6124
Å
α angle
122.53
°
β angle
90.00
°
γ angle
100.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8NpH4
Ac
8.00 · 61.5%
Np
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2137
eV/atom
Formation energy
-0.0921
eV/atom
Corrected total energy
-59.9646
eV
Raw total energy
-59.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.8786
Total magnetisation
4.8316
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Ac Np AcH2

Computed at

2025-06-15 15:01:36

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: agm097794130).

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 agm097794130
data_agm097794130
_cell_length_a     3.98193
_cell_length_b     11.35922
_cell_length_c     10.61245
_cell_angle_alpha  122.53204
_cell_angle_beta   90.00456
_cell_angle_gamma  100.06753
_cell_volume       395.89996
_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
  Ac1 Ac 0.98528 0.97179 0.31442 1.00000
  Ac2 Ac 0.68736 0.37460 0.06855 1.00000
  Ac3 Ac 0.35427 0.70777 0.40347 1.00000
  Ac4 Ac 0.83916 0.67941 0.70905 1.00000
  Ac5 Ac 0.16925 0.33776 0.35472 1.00000
  Ac6 Ac 0.64851 0.29608 0.66146 1.00000
  Ac7 Ac 0.31780 0.63819 0.99521 1.00000
  Ac8 Ac 0.02110 0.04103 0.74209 1.00000
  Np1 Np 0.50347 0.00675 0.02847 1.00000
  H1 H 0.97022 0.93997 0.89999 1.00000
  H2 H 0.07472 0.14858 0.58772 1.00000
  H3 H 0.17029 0.34063 0.86421 1.00000
  H4 H 0.75856 0.51744 0.37064 1.00000
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