MoH6PdRu

Alexandria ALEX

Alex-ID: agm007104791 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MoH6PdRu

Alex-ID

agm007104791

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

71.42

Å³

Cell a

4.3547

Cell b

3.7231

Cell c

4.4958

α angle

90.81

β angle

100.23

γ angle

95.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MoH6PdRu

1.00 · 11.1%

6.00 · 66.7%

1.00 · 11.1%

Energy & Stability

Energy above hull

0.2402

eV/atom

Formation energy

0.1301

eV/atom

Corrected total energy

-43.5669

Raw total energy

-43.5669

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1241

DOS at Fermi level

2.9139

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

H4Pd MoH2Ru

Computed at

2024-03-26 05:58:49.191130

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: agm007104791).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007104791
data_agm007104791
_cell_length_a     4.35467
_cell_length_b     3.72309
_cell_length_c     4.49575
_cell_angle_alpha  90.80887
_cell_angle_beta   100.22953
_cell_angle_gamma  95.04952
_cell_volume       71.41902
_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
  Mo1 Mo 0.92208 0.23368 0.43197 1.00000
  H1 H 0.35285 0.33448 0.63450 1.00000
  H2 H 0.63218 0.96250 0.15143 1.00000
  H3 H 0.12633 0.79207 0.59163 1.00000
  H4 H 0.63324 0.96464 0.65957 1.00000
  H5 H 0.14246 0.35690 0.10797 1.00000
  H6 H 0.62437 0.40662 0.13934 1.00000
  Pd1 Pd 0.87572 0.69144 0.91539 1.00000
  Ru1 Ru 0.41885 0.64662 0.38540 1.00000

Get direct link