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Mg2CrRh3

Alexandria ALEX

Alex-ID: agm021064367 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2CrRh3
Alex-ID
agm021064367
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.57
ų
Cell a
6.8817
Å
Cell b
6.8817
Å
Cell c
6.1409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CrRh3
Mg
4.00 · 33.3%
Cr
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-74.0008
eV
Raw total energy
-74.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.3531
Total magnetisation
3.8266
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Mg5CrRh6 CrRh2 Cr

Computed at

2025-04-15 06:41:26

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: agm021064367).

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 agm021064367
data_agm021064367
_cell_length_a     6.88173
_cell_length_b     6.88173
_cell_length_c     6.14088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11079
_cell_volume       174.57109
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.83367 0.16633 0.50000 1.00000
  Mg4 Mg 0.16633 0.83367 0.50000 1.00000
  Cr1 Cr 0.83543 0.16457 0.00000 1.00000
  Cr2 Cr 0.16457 0.83543 0.00000 1.00000
  Rh1 Rh 0.32919 0.67081 0.76530 1.00000
  Rh2 Rh 0.00000 0.00000 0.24020 1.00000
  Rh3 Rh 0.67081 0.32919 0.23470 1.00000
  Rh4 Rh 0.32919 0.67081 0.23470 1.00000
  Rh5 Rh 0.67081 0.32919 0.76530 1.00000
  Rh6 Rh 0.00000 0.00000 0.75980 1.00000
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