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Mg3Zr2ScRh6

Alexandria ALEX

Alex-ID: agm050182069 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Mg3Zr2ScRh6
Alex-ID
agm050182069
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.96
ų
Cell a
7.8224
Å
Cell b
7.8224
Å
Cell c
7.8224
Å
α angle
146.31
°
β angle
131.85
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zr2ScRh6
Mg
3.00 · 25.0%
Zr
2.00 · 16.7%
Sc
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8173
eV/atom
Corrected total energy
-82.1281
eV
Raw total energy
-82.1281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Mg3Zr2ScRh6

Computed at

2024-12-08 15:21:16

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: agm050182069).

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 agm050182069
data_agm050182069
_cell_length_a     7.82235
_cell_length_b     7.82235
_cell_length_c     7.82235
_cell_angle_alpha  146.30674
_cell_angle_beta   131.85248
_cell_angle_gamma  60.05063
_cell_volume       195.96273
_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 0.66582 0.66582 0.00000 1.00000
  Mg2 Mg 0.33418 0.33418 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.83379 0.33379 0.50000 1.00000
  Zr2 Zr 0.16621 0.66621 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.91669 0.16673 0.74996 1.00000
  Rh2 Rh 0.74964 0.50000 0.24964 1.00000
  Rh3 Rh 0.08331 0.83327 0.25004 1.00000
  Rh4 Rh 0.58324 0.83327 0.74996 1.00000
  Rh5 Rh 0.25036 0.50000 0.75036 1.00000
  Rh6 Rh 0.41676 0.16673 0.25004 1.00000
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