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Mg4Ti(AlRh2)5

Alexandria ALEX

Alex-ID: agm021190964 · Space group: R-3m (#166)

Basic Information

Formula
Mg4Ti(AlRh2)5
Alex-ID
agm021190964
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.57
ų
Cell a
17.8002
Å
Cell b
17.8002
Å
Cell c
17.8002
Å
α angle
13.91
°
β angle
13.91
°
γ angle
13.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Ti(AlRh2)5
Mg
4.00 · 20.0%
Ti
1.00 · 5.0%
Al
5.00 · 25.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.9042
eV/atom
Corrected total energy
-124.5990
eV
Raw total energy
-124.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10_5_spg166

Decomposition

MgTi(AlRh2)2 Mg2TiRh3 MgAl2Rh3

Computed at

2024-12-05 12:14:45

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: agm021190964).

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 agm021190964
data_agm021190964
_cell_length_a     17.80016
_cell_length_b     17.80016
_cell_length_c     17.80016
_cell_angle_alpha  13.90788
_cell_angle_beta   13.90788
_cell_angle_gamma  13.90788
_cell_volume       283.56958
_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 0.60005 0.60005 0.60005 1.00000
  Mg2 Mg 0.20002 0.20002 0.20002 1.00000
  Mg3 Mg 0.79998 0.79998 0.79998 1.00000
  Mg4 Mg 0.39995 0.39995 0.39995 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.70071 0.70071 0.70071 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.10035 0.10035 0.10035 1.00000
  Al4 Al 0.29929 0.29929 0.29929 1.00000
  Al5 Al 0.89965 0.89965 0.89965 1.00000
  Rh1 Rh 0.04886 0.04886 0.04886 1.00000
  Rh2 Rh 0.84995 0.84995 0.84995 1.00000
  Rh3 Rh 0.44984 0.44984 0.44984 1.00000
  Rh4 Rh 0.65098 0.65098 0.65098 1.00000
  Rh5 Rh 0.25031 0.25031 0.25031 1.00000
  Rh6 Rh 0.34902 0.34902 0.34902 1.00000
  Rh7 Rh 0.15005 0.15005 0.15005 1.00000
  Rh8 Rh 0.74969 0.74969 0.74969 1.00000
  Rh9 Rh 0.95114 0.95114 0.95114 1.00000
  Rh10 Rh 0.55016 0.55016 0.55016 1.00000
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