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MgPHRu2

Alexandria ALEX

Alex-ID: agm007233176 · Space group: Cmcm (#63)

Basic Information

Formula
MgPHRu2
Alex-ID
agm007233176
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.58
ų
Cell a
6.5047
Å
Cell b
6.5047
Å
Cell c
6.0855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPHRu2
Mg
2.00 · 20.0%
P
2.00 · 20.0%
H
2.00 · 20.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.4490
eV/atom
Corrected total energy
-62.0821
eV
Raw total energy
-62.0821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.6847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2135_spg63

Decomposition

Mg(PRu)2 Mg(PRu2)2 Mg2H4Ru

Computed at

2024-12-03 07:20:15

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: agm007233176).

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 agm007233176
data_agm007233176
_cell_length_a     6.50475
_cell_length_b     6.50475
_cell_length_c     6.08553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.82439
_cell_volume       121.58031
_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 0.00630 0.99370 0.25000 1.00000
  Mg2 Mg 0.99370 0.00630 0.75000 1.00000
  P1 P 0.78729 0.21271 0.25000 1.00000
  P2 P 0.21271 0.78729 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.35249 0.64751 0.49872 1.00000
  Ru2 Ru 0.64751 0.35249 0.50128 1.00000
  Ru3 Ru 0.35249 0.64751 0.00128 1.00000
  Ru4 Ru 0.64751 0.35249 0.99872 1.00000
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