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H9Pd2C3

Alexandria ALEX

Alex-ID: agm006193545 · Space group: C2 (#5)

Basic Information

Formula
H9Pd2C3
Alex-ID
agm006193545
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
149.32
ų
Cell a
7.7643
Å
Cell b
7.6042
Å
Cell c
2.8232
Å
α angle
100.70
°
β angle
89.92
°
γ angle
113.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9Pd2C3
Pd
2.00 · 14.3%
C
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3442
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-66.6226
eV
Raw total energy
-66.6226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0622
eV
DOS at Fermi level
3.1668
Total magnetisation
0.4604
μB

Additional Information

Prototype ID

A2B3C9_1396_spg5

Decomposition

C Pd H4C

Computed at

2024-02-06 14:41:54

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: agm006193545).

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 agm006193545
data_agm006193545
_cell_length_a     7.76430
_cell_length_b     7.60424
_cell_length_c     2.82320
_cell_angle_alpha  100.69797
_cell_angle_beta   89.91960
_cell_angle_gamma  113.83272
_cell_volume       149.31942
_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
  Pd1 Pd 0.32412 0.80004 0.50548 1.00000
  Pd2 Pd 0.46148 0.19998 0.70498 1.00000
  C1 C 0.19495 0.58874 0.90030 1.00000
  C2 C 0.89269 0.00005 0.01046 1.00000
  C3 C 0.59105 0.41116 0.31000 1.00000
  H1 H 0.90847 0.88757 0.17296 1.00000
  H2 H 0.87697 0.11254 0.28563 1.00000
  H3 H 0.39271 0.00019 0.10554 1.00000
  H4 H 0.04033 0.53638 0.87469 1.00000
  H5 H 0.76648 0.93188 0.75850 1.00000
  H6 H 0.55052 0.53613 0.37283 1.00000
  H7 H 0.01886 0.06822 0.82558 1.00000
  H8 H 0.23571 0.46392 0.83774 1.00000
  H9 H 0.74564 0.46319 0.33531 1.00000
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