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Mo8Pd6C

Alexandria ALEX

Alex-ID: agm072851673 · Space group: R-3 (#148)

Basic Information

Formula
Mo8Pd6C
Alex-ID
agm072851673
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
225.08
ų
Cell a
6.3544
Å
Cell b
6.3544
Å
Cell c
6.3544
Å
α angle
71.86
°
β angle
71.86
°
γ angle
71.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo8Pd6C
Mo
8.00 · 53.3%
Pd
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-126.3199
eV
Raw total energy
-126.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9721
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

MoPd2 Mo Mo2C

Computed at

2024-10-05 13:41:06.676702

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: agm072851673).

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 agm072851673
data_agm072851673
_cell_length_a     6.35444
_cell_length_b     6.35444
_cell_length_c     6.35444
_cell_angle_alpha  71.85768
_cell_angle_beta   71.85768
_cell_angle_gamma  71.85768
_cell_volume       225.08066
_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 0.25196 0.25196 0.25196 1.00000
  Mo2 Mo 0.74804 0.74804 0.74804 1.00000
  Mo3 Mo 0.89159 0.04384 0.33671 1.00000
  Mo4 Mo 0.33671 0.89159 0.04384 1.00000
  Mo5 Mo 0.04384 0.33671 0.89159 1.00000
  Mo6 Mo 0.10841 0.95616 0.66329 1.00000
  Mo7 Mo 0.66329 0.10841 0.95616 1.00000
  Mo8 Mo 0.95616 0.66329 0.10841 1.00000
  Pd1 Pd 0.17686 0.60676 0.46071 1.00000
  Pd2 Pd 0.46071 0.17686 0.60676 1.00000
  Pd3 Pd 0.60676 0.46071 0.17686 1.00000
  Pd4 Pd 0.82314 0.39324 0.53929 1.00000
  Pd5 Pd 0.53929 0.82314 0.39324 1.00000
  Pd6 Pd 0.39324 0.53929 0.82314 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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