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SmNpMn2(Fe8Rh3)2

Alexandria ALEX

Alex-ID: agm010765335 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SmNpMn2(Fe8Rh3)2
Alex-ID
agm010765335
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
353.57
ų
Cell a
6.5358
Å
Cell b
6.5358
Å
Cell c
12.1553
Å
α angle
88.00
°
β angle
88.00
°
γ angle
42.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNpMn2(Fe8Rh3)2
Sm
1.00 · 3.8%
Np
1.00 · 3.8%
Mn
2.00 · 7.7%
Fe
16.00 · 61.5%
Rh
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-216.8949
eV
Raw total energy
-216.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
30.0675
Total magnetisation
28.4464
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

NpMnRh2 Np2FeRh5 SmRh2 MnRh Fe

Computed at

2024-05-30 02:53:00.395642

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: agm010765335).

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 agm010765335
data_agm010765335
_cell_length_a     6.53577
_cell_length_b     6.53577
_cell_length_c     12.15531
_cell_angle_alpha  88.00205
_cell_angle_beta   88.00205
_cell_angle_gamma  42.95569
_cell_volume       353.57190
_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
  Sm1 Sm 0.49841 0.49841 0.49848 1.00000
  Np1 Np 0.99975 0.99975 0.99956 1.00000
  Mn1 Mn 0.67844 0.67844 0.68523 1.00000
  Mn2 Mn 0.18919 0.18919 0.18233 1.00000
  Fe1 Fe 0.59147 0.59147 0.90497 1.00000
  Fe2 Fe 0.11052 0.11052 0.39163 1.00000
  Fe3 Fe 0.88866 0.88866 0.60750 1.00000
  Fe4 Fe 0.40741 0.40741 0.09395 1.00000
  Fe5 Fe 0.11169 0.11169 0.61546 1.00000
  Fe6 Fe 0.61882 0.61882 0.11572 1.00000
  Fe7 Fe 0.38058 0.38058 0.88403 1.00000
  Fe8 Fe 0.88860 0.88860 0.38460 1.00000
  Fe9 Fe 0.74191 0.25014 0.74731 1.00000
  Fe10 Fe 0.25362 0.75897 0.24879 1.00000
  Fe11 Fe 0.25014 0.74191 0.74731 1.00000
  Fe12 Fe 0.75897 0.25362 0.24879 1.00000
  Fe13 Fe 0.50104 0.99528 0.50077 1.00000
  Fe14 Fe 0.00144 0.49404 0.00151 1.00000
  Fe15 Fe 0.99528 0.50104 0.50077 1.00000
  Fe16 Fe 0.49404 0.00144 0.00151 1.00000
  Rh1 Rh 0.31969 0.31969 0.67345 1.00000
  Rh2 Rh 0.83626 0.83626 0.16522 1.00000
  Rh3 Rh 0.16134 0.16134 0.83224 1.00000
  Rh4 Rh 0.67779 0.67779 0.32412 1.00000
  Rh5 Rh 0.81761 0.81761 0.82439 1.00000
  Rh6 Rh 0.32733 0.32733 0.32037 1.00000
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