Navigation

HEAS Data Platform · Materials Science Database

Mg4U3Rh4

Alexandria ALEX

Alex-ID: agm010015871 · Space group: P-1 (#2)

Basic Information

Formula
Mg4U3Rh4
Alex-ID
agm010015871
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.17
ų
Cell a
2.9450
Å
Cell b
7.8150
Å
Cell c
8.9166
Å
α angle
96.15
°
β angle
87.90
°
γ angle
82.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4U3Rh4
Mg
4.00 · 36.4%
U
3.00 · 27.3%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
-0.2812
eV/atom
Corrected total energy
-72.7424
eV
Raw total energy
-72.7424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.2381
Total magnetisation
4.6441
μB

Additional Information

Prototype ID

A3B4C4_127_spg38

Decomposition

Mg5URh6 URh Mg44Rh7

Computed at

2024-03-29 06:31:03

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: agm010015871).

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 agm010015871
data_agm010015871
_cell_length_a     2.94502
_cell_length_b     7.81502
_cell_length_c     8.91662
_cell_angle_alpha  96.14939
_cell_angle_beta   87.89663
_cell_angle_gamma  82.80209
_cell_volume       202.16913
_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 0.39373 0.64056 0.14240 1.00000
  Mg2 Mg 0.60627 0.35944 0.85760 1.00000
  Mg3 Mg 0.32176 0.57820 0.63572 1.00000
  Mg4 Mg 0.67824 0.42180 0.36428 1.00000
  U1 U 0.47054 0.03783 0.30873 1.00000
  U2 U 0.52946 0.96217 0.69127 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.11178 0.30642 0.10874 1.00000
  Rh2 Rh 0.87654 0.76562 0.42993 1.00000
  Rh3 Rh 0.12346 0.23438 0.57007 1.00000
  Rh4 Rh 0.88822 0.69358 0.89126 1.00000
Get direct link