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Mg6CdRh

Alexandria ALEX

Alex-ID: agm005804323 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg6CdRh
Alex-ID
agm005804323
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.66
ų
Cell a
8.0205
Å
Cell b
8.0205
Å
Cell c
8.0205
Å
α angle
146.12
°
β angle
146.12
°
γ angle
48.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6CdRh
Mg
6.00 · 75.0%
Cd
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-19.1707
eV
Raw total energy
-19.1707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Mg3Rh Mg6Cd2Rh Mg44Rh7

Computed at

2023-07-30 13:54:29.697528

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: agm005804323).

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 agm005804323
data_agm005804323
_cell_length_a     8.02053
_cell_length_b     8.02053
_cell_length_c     8.02053
_cell_angle_alpha  146.11760
_cell_angle_beta   146.11760
_cell_angle_gamma  48.67212
_cell_volume       159.66343
_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 0.24350 0.24350 0.00000 1.00000
  Mg2 Mg 0.89127 0.39127 0.50000 1.00000
  Mg3 Mg 0.39127 0.89127 0.50000 1.00000
  Mg4 Mg 0.10873 0.60873 0.50000 1.00000
  Mg5 Mg 0.75650 0.75650 0.00000 1.00000
  Mg6 Mg 0.60873 0.10873 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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