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Mg2ZrScRh4

Alexandria ALEX

Alex-ID: agm041685409 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2ZrScRh4
Alex-ID
agm041685409
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.09
ų
Cell a
7.7851
Å
Cell b
7.7851
Å
Cell c
7.7851
Å
α angle
33.80
°
β angle
33.80
°
γ angle
33.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZrScRh4
Mg
2.00 · 25.0%
Zr
1.00 · 12.5%
Sc
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.8131
eV/atom
Corrected total energy
-53.9792
eV
Raw total energy
-53.9792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

MgScRh2 Mg3Zr2ScRh6

Computed at

2025-01-26 06:15:22

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: agm041685409).

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 agm041685409
data_agm041685409
_cell_length_a     7.78513
_cell_length_b     7.78513
_cell_length_c     7.78513
_cell_angle_alpha  33.79696
_cell_angle_beta   33.79696
_cell_angle_gamma  33.79696
_cell_volume       130.09335
_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 0.25121 0.25121 0.25121 1.00000
  Mg2 Mg 0.74879 0.74879 0.74879 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.62477 0.62477 0.62477 1.00000
  Rh2 Rh 0.12533 0.12533 0.12533 1.00000
  Rh3 Rh 0.87467 0.87467 0.87467 1.00000
  Rh4 Rh 0.37523 0.37523 0.37523 1.00000
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