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Mg2TiRh2

Alexandria ALEX

Alex-ID: agm014769817 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2TiRh2
Alex-ID
agm014769817
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.72
ų
Cell a
8.7098
Å
Cell b
8.7098
Å
Cell c
8.7098
Å
α angle
159.40
°
β angle
159.40
°
γ angle
29.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TiRh2
Mg
2.00 · 40.0%
Ti
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6530
eV/atom
Corrected total energy
-29.0522
eV
Raw total energy
-29.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3237
eV
DOS at Fermi level
1.0884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

Mg2TiRh2

Computed at

2024-09-30 11:54:24.404816

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: agm014769817).

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 agm014769817
data_agm014769817
_cell_length_a     8.70983
_cell_length_b     8.70983
_cell_length_c     8.70983
_cell_angle_alpha  159.40458
_cell_angle_beta   159.40458
_cell_angle_gamma  29.28758
_cell_volume       81.71516
_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 0.81571 0.81571 0.00000 1.00000
  Mg2 Mg 0.18429 0.18429 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.58779 0.58779 0.00000 1.00000
  Rh2 Rh 0.41221 0.41221 0.00000 1.00000
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