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MnSi(H4Rh)2

Alexandria ALEX

Alex-ID: agm007480163 · Space group: P-1 (#2)

Basic Information

Formula
MnSi(H4Rh)2
Alex-ID
agm007480163
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.99
ų
Cell a
4.0569
Å
Cell b
4.5687
Å
Cell c
5.3601
Å
α angle
85.21
°
β angle
83.99
°
γ angle
74.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSi(H4Rh)2
Mn
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2314
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-55.0885
eV
Raw total energy
-55.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
1.8114
Total magnetisation
3.8956
μB

Additional Information

Prototype ID

ABC2D8_238_spg1

Decomposition

Si2Rh3 SiH20 MnH2 H8Rh3

Computed at

2024-02-07 23:53:29

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: agm007480163).

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 agm007480163
data_agm007480163
_cell_length_a     4.05688
_cell_length_b     4.56873
_cell_length_c     5.36011
_cell_angle_alpha  85.21243
_cell_angle_beta   83.98580
_cell_angle_gamma  74.37833
_cell_volume       94.99355
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  H1 H 0.87701 0.23908 0.27826 1.00000
  H2 H 0.65635 0.64375 0.91964 1.00000
  H3 H 0.12299 0.76092 0.72174 1.00000
  H4 H 0.34365 0.35625 0.08036 1.00000
  H5 H 0.23777 0.16132 0.70389 1.00000
  H6 H 0.76223 0.83868 0.29611 1.00000
  H7 H 0.75009 0.09054 0.73290 1.00000
  H8 H 0.24991 0.90946 0.26710 1.00000
  Rh1 Rh 0.44685 0.42263 0.76064 1.00000
  Rh2 Rh 0.55315 0.57737 0.23936 1.00000
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