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Mg2CdRu

Alexandria ALEX

Alex-ID: agm002851211 · Space group: I-42d (#122)

Basic Information

Formula
Mg2CdRu
Alex-ID
agm002851211
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.61
ų
Cell a
7.3520
Å
Cell b
7.3520
Å
Cell c
5.9248
Å
α angle
51.65
°
β angle
51.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CdRu
Ru
2.00 · 25.0%
Mg
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4309
eV/atom
Formation energy
0.3092
eV/atom
Corrected total energy
-24.3035
eV
Raw total energy
-24.3035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3712
eV
DOS at Fermi level
1.2602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

MgCd MgCd3 Mg3Ru2

Computed at

2017-01-04 03:03:01

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: agm002851211).

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 agm002851211
data_agm002851211
_cell_length_a     7.35197
_cell_length_b     7.35197
_cell_length_c     5.92476
_cell_angle_alpha  51.65139
_cell_angle_beta   51.65139
_cell_angle_gamma  90.00000
_cell_volume       153.61491
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.60565 0.12500 0.25000 1.00000
  Mg2 Mg 0.14435 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.39435 0.75000 1.00000
  Mg4 Mg 0.87500 0.85565 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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