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Mg2Sn3H2Ru5

Alexandria ALEX

Alex-ID: agm006424906 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Sn3H2Ru5
Alex-ID
agm006424906
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.31
ų
Cell a
10.8647
Å
Cell b
10.8647
Å
Cell c
10.8647
Å
α angle
157.84
°
β angle
157.84
°
γ angle
31.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sn3H2Ru5
Mg
2.00 · 16.7%
Sn
3.00 · 25.0%
H
2.00 · 16.7%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.0944
eV/atom
Corrected total energy
-69.1897
eV
Raw total energy
-69.1897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
6.8410
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3D5_6_spg12

Decomposition

MgSn3Ru4 Mg2H4Ru Ru

Computed at

2024-07-09 14:57:25.291012

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: agm006424906).

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 agm006424906
data_agm006424906
_cell_length_a     10.86470
_cell_length_b     10.86470
_cell_length_c     10.86470
_cell_angle_alpha  157.84148
_cell_angle_beta   157.84148
_cell_angle_gamma  31.53862
_cell_volume       182.30941
_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
  Mg1 Mg 0.68681 0.68681 0.00000 1.00000
  Mg2 Mg 0.31319 0.31319 0.00000 1.00000
  Sn1 Sn 0.17288 0.17288 0.00000 1.00000
  Sn2 Sn 0.82712 0.82712 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41416 0.41416 0.00000 1.00000
  H2 H 0.58584 0.58584 0.00000 1.00000
  Ru1 Ru 0.58971 0.08971 0.50000 1.00000
  Ru2 Ru 0.41029 0.91029 0.50000 1.00000
  Ru3 Ru 0.08971 0.58971 0.50000 1.00000
  Ru4 Ru 0.91029 0.41029 0.50000 1.00000
  Ru5 Ru 0.50000 0.50000 0.00000 1.00000
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