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MnSn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007758963 · Space group: P-1 (#2)

Basic Information

Formula
MnSn(H4Rh)2
Alex-ID
agm007758963
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.43
ų
Cell a
5.1768
Å
Cell b
4.6351
Å
Cell c
6.3303
Å
α angle
83.32
°
β angle
76.89
°
γ angle
48.94
°

Composition

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

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-53.3516
eV
Raw total energy
-53.3516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.3941
Total magnetisation
4.8100
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

MnSnRh2 H2

Computed at

2024-02-09 13:34:20

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: agm007758963).

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 agm007758963
data_agm007758963
_cell_length_a     5.17675
_cell_length_b     4.63510
_cell_length_c     6.33033
_cell_angle_alpha  83.31741
_cell_angle_beta   76.88941
_cell_angle_gamma  48.93555
_cell_volume       111.42893
_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
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.29574 0.81660 0.56967 1.00000
  H2 H 0.24048 0.67297 0.20672 1.00000
  H3 H 0.70426 0.18340 0.43033 1.00000
  H4 H 0.79623 0.51050 0.05937 1.00000
  H5 H 0.20377 0.48950 0.94063 1.00000
  H6 H 0.46257 0.00090 0.18186 1.00000
  H7 H 0.53743 0.99910 0.81814 1.00000
  H8 H 0.75952 0.32703 0.79328 1.00000
  Rh1 Rh 0.55025 0.62764 0.30032 1.00000
  Rh2 Rh 0.44975 0.37236 0.69968 1.00000
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