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NpRh2(AuS2)3

Alexandria ALEX

Alex-ID: agm042204019 · Space group: C2/m (#12)

Basic Information

Formula
NpRh2(AuS2)3
Alex-ID
agm042204019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.22
ų
Cell a
6.2401
Å
Cell b
6.2401
Å
Cell c
7.7943
Å
α angle
80.80
°
β angle
80.80
°
γ angle
120.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpRh2(AuS2)3
Np
1.00 · 8.3%
Rh
2.00 · 16.7%
Au
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.8555
eV/atom
Corrected total energy
-72.5068
eV
Raw total energy
-68.5260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.6210
Total magnetisation
3.2310
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

NpS2 RhAuS2 Au

Computed at

2024-11-13 20:27:21.003885

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: agm042204019).

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 agm042204019
data_agm042204019
_cell_length_a     6.24008
_cell_length_b     6.24008
_cell_length_c     7.79432
_cell_angle_alpha  80.79867
_cell_angle_beta   80.79867
_cell_angle_gamma  120.61270
_cell_volume       247.21790
_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
  Rh1 Rh 0.33109 0.66891 0.00000 1.00000
  Rh2 Rh 0.66891 0.33109 0.00000 1.00000
  Au1 Au 0.21436 0.78564 0.50000 1.00000
  Au2 Au 0.78564 0.21436 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  S1 S 0.28912 0.92218 0.18794 1.00000
  S2 S 0.44422 0.44422 0.81295 1.00000
  S3 S 0.71088 0.07782 0.81206 1.00000
  S4 S 0.92218 0.28912 0.18794 1.00000
  S5 S 0.55578 0.55578 0.18705 1.00000
  S6 S 0.07782 0.71088 0.81206 1.00000
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