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MgTi3Rh4

Alexandria ALEX

Alex-ID: agm013567705 · Space group: I4/mmm (#139)

Basic Information

Formula
MgTi3Rh4
Alex-ID
agm013567705
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.70
ų
Cell a
6.8514
Å
Cell b
6.8514
Å
Cell c
6.8514
Å
α angle
142.25
°
β angle
142.25
°
γ angle
54.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi3Rh4
Mg
1.00 · 12.5%
Ti
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.7596
eV/atom
Corrected total energy
-60.7619
eV
Raw total energy
-60.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_304_spg12

Decomposition

MgTi2Rh3 TiRh

Computed at

2024-12-08 15:42:54

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: agm013567705).

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 agm013567705
data_agm013567705
_cell_length_a     6.85139
_cell_length_b     6.85139
_cell_length_c     6.85139
_cell_angle_alpha  142.25277
_cell_angle_beta   142.25278
_cell_angle_gamma  54.44822
_cell_volume       119.70326
_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 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.74804 0.74804 0.00000 1.00000
  Ti3 Ti 0.25196 0.25196 0.00000 1.00000
  Rh1 Rh 0.87200 0.37200 0.50000 1.00000
  Rh2 Rh 0.12800 0.62800 0.50000 1.00000
  Rh3 Rh 0.62800 0.12800 0.50000 1.00000
  Rh4 Rh 0.37200 0.87200 0.50000 1.00000
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