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Mg(PaRh2)2

Alexandria ALEX

Alex-ID: agm005993368 · Space group: P-1 (#2)

Basic Information

Formula
Mg(PaRh2)2
Alex-ID
agm005993368
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.43
ų
Cell a
4.9563
Å
Cell b
4.9449
Å
Cell c
9.3249
Å
α angle
121.97
°
β angle
130.39
°
γ angle
72.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(PaRh2)2
Mg
1.00 · 14.3%
Pa
2.00 · 28.6%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3199
eV/atom
Formation energy
-0.4855
eV/atom
Corrected total energy
-53.3964
eV
Raw total energy
-53.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.5374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2883_spg2

Decomposition

Mg2PaRh3 PaRh2 Pa3Rh4

Computed at

2023-10-13 22:19:31

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: agm005993368).

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 agm005993368
data_agm005993368
_cell_length_a     4.95626
_cell_length_b     4.94491
_cell_length_c     9.32491
_cell_angle_alpha  121.97144
_cell_angle_beta   130.39020
_cell_angle_gamma  72.10855
_cell_volume       147.43349
_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
  Pa1 Pa 0.73623 0.62753 0.27797 1.00000
  Pa2 Pa 0.26377 0.37247 0.72203 1.00000
  Rh1 Rh 0.85291 0.95286 0.62764 1.00000
  Rh2 Rh 0.14709 0.04714 0.37236 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.50000 0.00000 0.00000 1.00000
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