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HEAS Data Platform · Materials Science Database

MgTi5Rh6

Alexandria ALEX

Alex-ID: agm065634479 · Space group: Cmmm (#65)

Basic Information

Formula
MgTi5Rh6
Alex-ID
agm065634479
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
179.55
ų
Cell a
6.7612
Å
Cell b
6.7612
Å
Cell c
6.5512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi5Rh6
Mg
1.00 · 8.3%
Ti
5.00 · 41.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.7549
eV/atom
Corrected total energy
-94.2361
eV
Raw total energy
-94.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
10.9472
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_170_spg65

Decomposition

MgTi2Rh3 TiRh

Computed at

2024-11-15 07:42:26.723584

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: agm065634479).

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 agm065634479
data_agm065634479
_cell_length_a     6.76115
_cell_length_b     6.76115
_cell_length_c     6.55121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16160
_cell_volume       179.55409
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.66731 0.33269 0.50000 1.00000
  Ti2 Ti 0.33661 0.66339 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.66339 0.33661 0.00000 1.00000
  Ti5 Ti 0.33269 0.66731 0.50000 1.00000
  Rh1 Rh 0.83080 0.16920 0.75295 1.00000
  Rh2 Rh 0.83080 0.16920 0.24705 1.00000
  Rh3 Rh 0.50000 0.50000 0.25434 1.00000
  Rh4 Rh 0.50000 0.50000 0.74566 1.00000
  Rh5 Rh 0.16920 0.83080 0.75295 1.00000
  Rh6 Rh 0.16920 0.83080 0.24705 1.00000
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