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Mg4CuAgRh2

Alexandria ALEX

Alex-ID: agm033953905 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4CuAgRh2
Alex-ID
agm033953905
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.90
ų
Cell a
7.0047
Å
Cell b
7.0047
Å
Cell c
7.0047
Å
α angle
142.08
°
β angle
142.08
°
γ angle
54.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4CuAgRh2
Mg
4.00 · 50.0%
Cu
1.00 · 12.5%
Ag
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.3473
eV/atom
Corrected total energy
-30.8712
eV
Raw total energy
-30.8712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

MgCu2 Mg2AgRh Mg3CuRh2 Mg4CuRh

Computed at

2025-02-07 09:26:32

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: agm033953905).

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 agm033953905
data_agm033953905
_cell_length_a     7.00465
_cell_length_b     7.00465
_cell_length_c     7.00465
_cell_angle_alpha  142.07907
_cell_angle_beta   142.07907
_cell_angle_gamma  54.70971
_cell_volume       128.90229
_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 0.13273 0.63273 0.50000 1.00000
  Mg2 Mg 0.36727 0.86727 0.50000 1.00000
  Mg3 Mg 0.63273 0.13273 0.50000 1.00000
  Mg4 Mg 0.86727 0.36727 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.74860 0.74860 0.00000 1.00000
  Rh2 Rh 0.25140 0.25140 0.00000 1.00000
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