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Mg2TiRh3

Alexandria ALEX

Alex-ID: agm017254587 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg2TiRh3
Alex-ID
agm017254587
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
179.27
ų
Cell a
4.4030
Å
Cell b
4.4030
Å
Cell c
10.6776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TiRh3
Mg
4.00 · 33.3%
Ti
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.7031
eV/atom
Corrected total energy
-74.7139
eV
Raw total energy
-74.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Mg2TiRh3

Computed at

2024-11-07 21:47:01.592266

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: agm017254587).

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 agm017254587
data_agm017254587
_cell_length_a     4.40301
_cell_length_b     4.40301
_cell_length_c     10.67756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.26749
_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 0.50000 1.00000
  Mg2 Mg 0.33333 0.66667 0.16295 1.00000
  Mg3 Mg 0.66667 0.33333 0.83705 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.33333 0.66667 0.66883 1.00000
  Ti2 Ti 0.66667 0.33333 0.33117 1.00000
  Rh1 Rh 0.33333 0.66667 0.41740 1.00000
  Rh2 Rh 0.66667 0.33333 0.09179 1.00000
  Rh3 Rh 0.00000 0.00000 0.74516 1.00000
  Rh4 Rh 0.00000 0.00000 0.25484 1.00000
  Rh5 Rh 0.33333 0.66667 0.90821 1.00000
  Rh6 Rh 0.66667 0.33333 0.58260 1.00000
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