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NpSn2As2Rh7

Alexandria ALEX

Alex-ID: agm004592619 · Space group: C2/m (#12)

Basic Information

Formula
NpSn2As2Rh7
Alex-ID
agm004592619
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.58
ų
Cell a
3.8953
Å
Cell b
3.8953
Å
Cell c
14.7701
Å
α angle
85.27
°
β angle
85.27
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSn2As2Rh7
Np
1.00 · 8.3%
Sn
2.00 · 16.7%
As
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-0.3365
eV/atom
Corrected total energy
-85.7439
eV
Raw total energy
-85.7439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
11.5296
Total magnetisation
1.0419
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

SnAsRh2 NpRh3

Computed at

2022-06-25 09:36:43.642593

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: agm004592619).

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 agm004592619
data_agm004592619
_cell_length_a     3.89533
_cell_length_b     3.89533
_cell_length_c     14.77006
_cell_angle_alpha  85.26921
_cell_angle_beta   85.26921
_cell_angle_gamma  90.22019
_cell_volume       222.57760
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.86421 0.86421 0.41114 1.00000
  Sn2 Sn 0.13579 0.13579 0.58886 1.00000
  As1 As 0.57780 0.57780 0.75549 1.00000
  As2 As 0.42220 0.42220 0.24451 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.37319 0.37319 0.41185 1.00000
  Rh3 Rh 0.62681 0.62681 0.58815 1.00000
  Rh4 Rh 0.95522 0.45523 0.14030 1.00000
  Rh5 Rh 0.45523 0.95522 0.14030 1.00000
  Rh6 Rh 0.54477 0.04478 0.85970 1.00000
  Rh7 Rh 0.04478 0.54477 0.85970 1.00000
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