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MgPa(H4Rh)2

Alexandria ALEX

Alex-ID: agm007470106 · Space group: P-1 (#2)

Basic Information

Formula
MgPa(H4Rh)2
Alex-ID
agm007470106
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.53
ų
Cell a
4.4885
Å
Cell b
4.4325
Å
Cell c
6.6127
Å
α angle
96.03
°
β angle
74.13
°
γ angle
62.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPa(H4Rh)2
Mg
1.00 · 8.3%
Pa
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-55.4427
eV
Raw total energy
-55.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
4.6358
Total magnetisation
0.8354
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

PaH4 PaHRh3 Mg2H7Rh H2

Computed at

2024-03-05 23:13:04.771512

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: agm007470106).

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 agm007470106
data_agm007470106
_cell_length_a     4.48846
_cell_length_b     4.43250
_cell_length_c     6.61266
_cell_angle_alpha  96.03145
_cell_angle_beta   74.13361
_cell_angle_gamma  62.90447
_cell_volume       108.53379
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.74558 0.91853 0.82988 1.00000
  H2 H 0.23340 0.51914 0.10339 1.00000
  H3 H 0.25442 0.08147 0.17012 1.00000
  H4 H 0.76660 0.48086 0.89661 1.00000
  H5 H 0.61136 0.89197 0.34171 1.00000
  H6 H 0.38864 0.10803 0.65829 1.00000
  H7 H 0.64292 0.33613 0.31297 1.00000
  H8 H 0.35708 0.66387 0.68703 1.00000
  Rh1 Rh 0.43427 0.69448 0.22793 1.00000
  Rh2 Rh 0.56573 0.30552 0.77207 1.00000
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