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HEAS Data Platform · Materials Science Database

Mg3TiRh4

Alexandria ALEX

Alex-ID: agm047155706 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg3TiRh4
Alex-ID
agm047155706
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
119.51
ų
Cell a
5.3833
Å
Cell b
5.3833
Å
Cell c
4.3540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3TiRh4
Mg
3.00 · 37.5%
Ti
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.6567
eV/atom
Corrected total energy
-47.3380
eV
Raw total energy
-47.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
2.5864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_153_spg12

Decomposition

Mg3TiRh4

Computed at

2024-12-08 15:16:40

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: agm047155706).

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 agm047155706
data_agm047155706
_cell_length_a     5.38330
_cell_length_b     5.38330
_cell_length_c     4.35398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.71474
_cell_volume       119.50656
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.74503 0.25497 0.00000 1.00000
  Mg3 Mg 0.25497 0.74503 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.23918 0.23918 0.00000 1.00000
  Rh4 Rh 0.76082 0.76082 0.00000 1.00000
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