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Mg2U2Rh5

Alexandria ALEX

Alex-ID: agm009233202 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg2U2Rh5
Alex-ID
agm009233202
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.19
ų
Cell a
2.9858
Å
Cell b
6.8585
Å
Cell c
8.3128
Å
α angle
103.56
°
β angle
95.73
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2U2Rh5
Mg
2.00 · 22.2%
U
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2258
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-66.2071
eV
Raw total energy
-66.2071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.9506
Total magnetisation
2.1258
μB

Additional Information

Prototype ID

A2B2C5_119_spg12

Decomposition

Mg5URh6 URh URh3

Computed at

2024-03-17 10:03:12.789647

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: agm009233202).

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 agm009233202
data_agm009233202
_cell_length_a     2.98579
_cell_length_b     6.85849
_cell_length_c     8.31281
_cell_angle_alpha  103.56376
_cell_angle_beta   95.73329
_cell_angle_gamma  102.91990
_cell_volume       159.19454
_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 0.08114 0.59605 0.75671 1.00000
  Mg2 Mg 0.91886 0.40395 0.24329 1.00000
  U1 U 0.66432 0.03929 0.69992 1.00000
  U2 U 0.33568 0.96071 0.30008 1.00000
  Rh1 Rh 0.41745 0.67690 0.08791 1.00000
  Rh2 Rh 0.58255 0.32310 0.91209 1.00000
  Rh3 Rh 0.68116 0.70969 0.49366 1.00000
  Rh4 Rh 0.31884 0.29031 0.50634 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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