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NpCd2F9

Alexandria ALEX

Alex-ID: agm102043783 · Space group: P-1 (#2)

Basic Information

Formula
NpCd2F9
Alex-ID
agm102043783
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.69
ų
Cell a
4.2033
Å
Cell b
7.1566
Å
Cell c
7.4469
Å
α angle
120.27
°
β angle
82.26
°
γ angle
93.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd2F9
Np
1.00 · 8.3%
Cd
2.00 · 16.7%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-2.9768
eV/atom
Corrected total energy
-63.2946
eV
Raw total energy
-63.2946
eV

Electronic Structure

Indirect band gap
0.0281
eV
Direct band gap
0.0414
eV
DOS at Fermi level
8.5477
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C9_673_spg1

Decomposition

NpF5 CdF2

Computed at

2025-05-19 13:23:13

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: agm102043783).

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 agm102043783
data_agm102043783
_cell_length_a     4.20333
_cell_length_b     7.15661
_cell_length_c     7.44689
_cell_angle_alpha  120.27118
_cell_angle_beta   82.25654
_cell_angle_gamma  93.24340
_cell_volume       191.68868
_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 0.99951 0.91651 0.95982 1.00000
  Cd1 Cd 0.00590 0.56932 0.29124 1.00000
  Cd2 Cd 0.99671 0.26473 0.62697 1.00000
  F1 F 0.50889 0.49868 0.25073 1.00000
  F2 F 0.99913 0.91700 0.45342 1.00000
  F3 F 0.06151 0.64779 0.99782 1.00000
  F4 F 0.55732 0.92101 0.12108 1.00000
  F5 F 0.49364 0.33521 0.66699 1.00000
  F6 F 0.44077 0.91193 0.79786 1.00000
  F7 F 0.93727 0.18141 0.91641 1.00000
  F8 F 0.94690 0.64242 0.65692 1.00000
  F9 F 0.05245 0.19400 0.26074 1.00000
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