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Mg3Rh4

Alexandria ALEX

Alex-ID: agm005488222 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3Rh4
Alex-ID
agm005488222
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.41
ų
Cell a
13.9124
Å
Cell b
13.9124
Å
Cell c
13.9124
Å
α angle
168.21
°
β angle
168.21
°
γ angle
16.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Rh4
Mg
3.00 · 42.9%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
-0.2015
eV/atom
Corrected total energy
-35.5999
eV
Raw total energy
-35.5999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
9.6930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

MgRh3 MgRh

Computed at

2023-03-18 03:08:58.234613

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: agm005488222).

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 agm005488222
data_agm005488222
_cell_length_a     13.91238
_cell_length_b     13.91238
_cell_length_c     13.91238
_cell_angle_alpha  168.21040
_cell_angle_beta   168.21040
_cell_angle_gamma  16.70269
_cell_volume       112.40733
_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
  Mg2 Mg 0.29883 0.29883 0.00000 1.00000
  Mg3 Mg 0.70117 0.70117 0.00000 1.00000
  Rh1 Rh 0.13453 0.13453 0.00000 1.00000
  Rh2 Rh 0.42950 0.42950 0.00000 1.00000
  Rh3 Rh 0.57050 0.57050 0.00000 1.00000
  Rh4 Rh 0.86547 0.86547 0.00000 1.00000
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