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Mg5CrRh6

Alexandria ALEX

Alex-ID: agm014906385 · Space group: Immm (#71)

Basic Information

Formula
Mg5CrRh6
Alex-ID
agm014906385
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
177.84
ų
Cell a
7.5660
Å
Cell b
7.5660
Å
Cell c
7.5660
Å
α angle
146.44
°
β angle
131.44
°
γ angle
60.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5CrRh6
Mg
5.00 · 41.7%
Cr
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.4198
eV/atom
Corrected total energy
-66.7431
eV
Raw total energy
-66.7431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.2439
Total magnetisation
1.7366
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Mg5CrRh6

Computed at

2024-09-14 01:28:01.193753

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: agm014906385).

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 agm014906385
data_agm014906385
_cell_length_a     7.56605
_cell_length_b     7.56605
_cell_length_c     7.56605
_cell_angle_alpha  146.43810
_cell_angle_beta   131.43573
_cell_angle_gamma  60.32573
_cell_volume       177.84203
_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 0.82995 0.32995 0.50000 1.00000
  Mg2 Mg 0.66638 0.66638 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Mg4 Mg 0.33362 0.33362 0.00000 1.00000
  Mg5 Mg 0.17005 0.67005 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.91812 0.16084 0.75728 1.00000
  Rh2 Rh 0.40356 0.16084 0.24272 1.00000
  Rh3 Rh 0.76223 0.50000 0.26223 1.00000
  Rh4 Rh 0.23777 0.50000 0.73777 1.00000
  Rh5 Rh 0.59644 0.83916 0.75728 1.00000
  Rh6 Rh 0.08188 0.83916 0.24272 1.00000
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