Navigation

HEAS Data Platform · Materials Science Database

Mg2ZnSnRh

Alexandria ALEX

Alex-ID: agm005010767 · Space group: Imm2 (#44)

Basic Information

Formula
Mg2ZnSnRh
Alex-ID
agm005010767
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
96.58
ų
Cell a
3.1766
Å
Cell b
4.6627
Å
Cell c
7.1046
Å
α angle
109.16
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnSnRh
Mg
2.00 · 40.0%
Zn
1.00 · 20.0%
Sn
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.2302
eV/atom
Corrected total energy
-16.9726
eV
Raw total energy
-16.9726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1698_spg44

Decomposition

Mg2SnRh MgSn2Rh Mg2Sn Mg2Zn3Rh

Computed at

2022-07-04 13:30:09.049332

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: agm005010767).

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 agm005010767
data_agm005010767
_cell_length_a     3.17657
_cell_length_b     4.66270
_cell_length_c     7.10462
_cell_angle_alpha  109.15627
_cell_angle_beta   102.91800
_cell_angle_gamma  90.00000
_cell_volume       96.57869
_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 0.27317 0.27317 0.54634 1.00000
  Mg2 Mg 0.93035 0.93035 0.86071 1.00000
  Zn1 Zn 0.48711 0.48711 0.97423 1.00000
  Sn1 Sn 0.69678 0.69678 0.39356 1.00000
  Rh1 Rh 0.59565 0.09565 0.19130 1.00000
Get direct link