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Mg2Zr2Rh3

Alexandria ALEX

Alex-ID: agm005559062 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Zr2Rh3
Alex-ID
agm005559062
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.78
ų
Cell a
4.6047
Å
Cell b
4.6048
Å
Cell c
7.6062
Å
α angle
89.86
°
β angle
107.48
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zr2Rh3
Mg
2.00 · 28.6%
Zr
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.6527
eV/atom
Corrected total energy
-46.9086
eV
Raw total energy
-46.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

Mg2(ZrRh)3 Mg29Rh4 MgZrRh2

Computed at

2023-06-09 09:11:30.193117

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: agm005559062).

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 agm005559062
data_agm005559062
_cell_length_a     4.60471
_cell_length_b     4.60479
_cell_length_c     7.60619
_cell_angle_alpha  89.86251
_cell_angle_beta   107.48069
_cell_angle_gamma  120.19609
_cell_volume       130.77783
_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 0.26187 0.13032 0.39425 1.00000
  Mg2 Mg 0.73813 0.86968 0.60575 1.00000
  Zr1 Zr 0.76662 0.38237 0.15040 1.00000
  Zr2 Zr 0.23338 0.61763 0.84960 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.51615 0.25936 0.77402 1.00000
  Rh3 Rh 0.48385 0.74064 0.22598 1.00000
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