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Mg3(Cd2Rh)2

Alexandria ALEX

Alex-ID: agm005652080 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(Cd2Rh)2
Alex-ID
agm005652080
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.24
ų
Cell a
4.1431
Å
Cell b
5.3042
Å
Cell c
8.4919
Å
α angle
75.80
°
β angle
75.88
°
γ angle
67.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(Cd2Rh)2
Mg
3.00 · 33.3%
Cd
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.2419
eV/atom
Corrected total energy
-25.3583
eV
Raw total energy
-25.3583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
2.9582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Mg5CdRh4 Cd41Rh8 Mg2CdRh

Computed at

2023-06-27 10:30:51.674819

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: agm005652080).

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 agm005652080
data_agm005652080
_cell_length_a     4.14307
_cell_length_b     5.30420
_cell_length_c     8.49186
_cell_angle_alpha  75.80258
_cell_angle_beta   75.88057
_cell_angle_gamma  67.01150
_cell_volume       164.23613
_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 0.31477 0.79945 0.57102 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.68523 0.20055 0.42898 1.00000
  Cd1 Cd 0.66601 0.55818 0.10981 1.00000
  Cd2 Cd 0.99945 0.33486 0.66623 1.00000
  Cd3 Cd 0.00055 0.66514 0.33377 1.00000
  Cd4 Cd 0.33399 0.44182 0.89019 1.00000
  Rh1 Rh 0.34016 0.09455 0.22513 1.00000
  Rh2 Rh 0.65984 0.90545 0.77487 1.00000
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