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PmCo2H8Pd3

Alexandria ALEX

Alex-ID: agm006642872 · Space group: P1 (#1)

Basic Information

Formula
PmCo2H8Pd3
Alex-ID
agm006642872
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.01
ų
Cell a
5.8668
Å
Cell b
4.9632
Å
Cell c
4.8221
Å
α angle
58.70
°
β angle
89.28
°
γ angle
95.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCo2H8Pd3
Pm
1.00 · 7.1%
Co
2.00 · 14.3%
H
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.2284
eV/atom
Corrected total energy
-63.6916
eV
Raw total energy
-63.6916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_462_spg1

Decomposition

Pm(CoH3)2 PmH7Pd5 Co HPd

Computed at

2024-03-16 02:46:05.519310

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: agm006642872).

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 agm006642872
data_agm006642872
_cell_length_a     5.86683
_cell_length_b     4.96324
_cell_length_c     4.82209
_cell_angle_alpha  58.69702
_cell_angle_beta   89.27513
_cell_angle_gamma  95.79742
_cell_volume       119.00799
_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
  Pm1 Pm 0.34134 0.76274 0.31070 1.00000
  Co1 Co 0.57451 0.08834 0.62211 1.00000
  Co2 Co 0.55704 0.47471 0.97261 1.00000
  H1 H 0.83227 0.25647 0.67120 1.00000
  H2 H 0.00540 0.72987 0.62873 1.00000
  H3 H 0.37098 0.76928 0.81178 1.00000
  H4 H 0.45297 0.26362 0.81149 1.00000
  H5 H 0.38801 0.27153 0.32336 1.00000
  H6 H 0.65174 0.77837 0.60603 1.00000
  H7 H 0.66738 0.79601 0.98538 1.00000
  H8 H 0.69747 0.19846 0.23552 1.00000
  Pd1 Pd 0.01997 0.37176 0.01321 1.00000
  Pd2 Pd 0.84423 0.66791 0.34704 1.00000
  Pd3 Pd 0.07474 0.06362 0.67547 1.00000
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