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Mg2ZnGaRh

Alexandria ALEX

Alex-ID: agm005010785 · Space group: Imm2 (#44)

Basic Information

Formula
Mg2ZnGaRh
Alex-ID
agm005010785
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
88.16
ų
Cell a
3.0385
Å
Cell b
4.4862
Å
Cell c
7.0121
Å
α angle
108.66
°
β angle
102.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnGaRh
Mg
2.00 · 40.0%
Zn
1.00 · 20.0%
Ga
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-0.2654
eV/atom
Corrected total energy
-16.1749
eV
Raw total energy
-16.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
2.1652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1698_spg44

Decomposition

Mg2GaRh Mg3Ga2Rh Mg2Zn3Rh MgGa2Rh

Computed at

2022-07-04 13:30:07.120233

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: agm005010785).

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 agm005010785
data_agm005010785
_cell_length_a     3.03846
_cell_length_b     4.48624
_cell_length_c     7.01213
_cell_angle_alpha  108.65633
_cell_angle_beta   102.51279
_cell_angle_gamma  90.00000
_cell_volume       88.16208
_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 0.27409 0.27409 0.54818 1.00000
  Mg2 Mg 0.92504 0.92504 0.85009 1.00000
  Zn1 Zn 0.49167 0.49167 0.98334 1.00000
  Ga1 Ga 0.69170 0.69170 0.38340 1.00000
  Rh1 Rh 0.60057 0.10057 0.20114 1.00000
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