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MgCdRh2

Alexandria ALEX

Alex-ID: agm002852525 · Space group: I-42d (#122)

Basic Information

Formula
MgCdRh2
Alex-ID
agm002852525
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.39
ų
Cell a
7.1673
Å
Cell b
7.1673
Å
Cell c
5.7672
Å
α angle
51.58
°
β angle
51.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCdRh2
Mg
2.00 · 25.0%
Rh
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4919
eV/atom
Formation energy
0.1918
eV/atom
Corrected total energy
-32.9076
eV
Raw total energy
-32.9076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
9.4306
Total magnetisation
1.3673
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

MgRh3 Cd2Rh MgRh

Computed at

2023-03-26 06:04:47.499712

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: agm002852525).

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 agm002852525
data_agm002852525
_cell_length_a     7.16725
_cell_length_b     7.16725
_cell_length_c     5.76716
_cell_angle_alpha  51.58262
_cell_angle_beta   51.58262
_cell_angle_gamma  90.00000
_cell_volume       141.38589
_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 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.61324 0.12500 0.25000 1.00000
  Rh2 Rh 0.13676 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.38676 0.75000 1.00000
  Rh4 Rh 0.87500 0.86324 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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