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MnCu(SnH3)2

Alexandria ALEX

Alex-ID: agm007404178 · Space group: Cm (#8)

Basic Information

Formula
MnCu(SnH3)2
Alex-ID
agm007404178
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
104.58
ų
Cell a
4.8596
Å
Cell b
4.8596
Å
Cell c
4.6004
Å
α angle
88.48
°
β angle
88.48
°
γ angle
74.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu(SnH3)2
Mn
1.00 · 10.0%
Cu
1.00 · 10.0%
Sn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
0.1344
eV/atom
Corrected total energy
-39.4295
eV
Raw total energy
-39.4295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0995
eV
DOS at Fermi level
2.1969
Total magnetisation
0.2441
μB

Additional Information

Prototype ID

ABC2D6_2402_spg8

Decomposition

MnH2 Cu SnH2

Computed at

2024-02-09 08:21:59

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: agm007404178).

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 agm007404178
data_agm007404178
_cell_length_a     4.85957
_cell_length_b     4.85957
_cell_length_c     4.60043
_cell_angle_alpha  88.47591
_cell_angle_beta   88.47591
_cell_angle_gamma  74.39707
_cell_volume       104.57922
_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 0.04323 0.04323 0.98052 1.00000
  Cu1 Cu 0.37266 0.37266 0.18850 1.00000
  Sn1 Sn 0.86547 0.36790 0.48818 1.00000
  Sn2 Sn 0.36790 0.86547 0.48818 1.00000
  H1 H 0.25277 0.25277 0.89625 1.00000
  H2 H 0.90806 0.90806 0.24169 1.00000
  H3 H 0.83824 0.83824 0.98376 1.00000
  H4 H 0.25806 0.71594 0.97728 1.00000
  H5 H 0.87675 0.87675 0.78037 1.00000
  H6 H 0.71594 0.25806 0.97728 1.00000
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