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Mg2CdRh9

Alexandria ALEX

Alex-ID: agm101763453 · Space group: P6/mmm (#191)

Basic Information

Formula
Mg2CdRh9
Alex-ID
agm101763453
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
179.19
ų
Cell a
8.6762
Å
Cell b
8.6762
Å
Cell c
2.7489
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CdRh9
Mg
2.00 · 16.7%
Cd
1.00 · 8.3%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.0801
eV/atom
Corrected total energy
-71.2373
eV
Raw total energy
-71.2373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

MgRh3 MgRh7 Cd2Rh

Computed at

2025-05-20 05:26:09

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: agm101763453).

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 agm101763453
data_agm101763453
_cell_length_a     8.67618
_cell_length_b     8.67618
_cell_length_c     2.74894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00863
_cell_volume       179.19057
_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 0.33334 0.66666 0.00000 1.00000
  Mg2 Mg 0.66666 0.33334 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.17655 0.82345 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.17650 0.35302 0.50000 1.00000
  Rh5 Rh 0.82345 0.17655 0.50000 1.00000
  Rh6 Rh 0.35302 0.17650 0.50000 1.00000
  Rh7 Rh 0.82350 0.64698 0.50000 1.00000
  Rh8 Rh 0.50000 0.00000 0.00000 1.00000
  Rh9 Rh 0.64698 0.82350 0.50000 1.00000
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