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Np2Cd2Sn

Alexandria ALEX

Alex-ID: agm002385602 · Space group: Cmmm (#65)

Basic Information

Formula
Np2Cd2Sn
Alex-ID
agm002385602
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
113.94
ų
Cell a
3.0116
Å
Cell b
5.2673
Å
Cell c
7.6508
Å
α angle
110.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cd2Sn
Np
2.00 · 40.0%
Sn
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
0.1039
eV/atom
Corrected total energy
-31.2120
eV
Raw total energy
-31.2120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.6690
Total magnetisation
5.2479
μB

Additional Information

Prototype ID

AB2C2_440_spg65

Decomposition

Np2Sn Cd

Computed at

2019-04-18 21:13:34

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: agm002385602).

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 agm002385602
data_agm002385602
_cell_length_a     3.01164
_cell_length_b     5.26728
_cell_length_c     7.65084
_cell_angle_alpha  110.14745
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.93995
_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 0.58277 0.16546 1.00000
  Np2 Np 0.50000 0.41723 0.83454 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.20644 0.41283 1.00000
  Cd2 Cd 0.00000 0.79356 0.58717 1.00000
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