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Cr2HPd16

Alexandria ALEX

Alex-ID: agm006382525 · Space group: R3m (#160)

Basic Information

Formula
Cr2HPd16
Alex-ID
agm006382525
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
278.24
ų
Cell a
6.6722
Å
Cell b
6.6722
Å
Cell c
6.6722
Å
α angle
77.37
°
β angle
77.37
°
γ angle
77.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2HPd16
Cr
2.00 · 10.5%
H
1.00 · 5.3%
Pd
16.00 · 84.2%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.0290
eV/atom
Corrected total energy
-106.1226
eV
Raw total energy
-106.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
37.2054
Total magnetisation
5.3524
μB

Additional Information

Prototype ID

AB2C16_0_spg160

Decomposition

CrPd8 CrPd6 HPd

Computed at

2024-02-25 07:17:44

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: agm006382525).

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 agm006382525
data_agm006382525
_cell_length_a     6.67216
_cell_length_b     6.67216
_cell_length_c     6.67216
_cell_angle_alpha  77.37030
_cell_angle_beta   77.37030
_cell_angle_gamma  77.37030
_cell_volume       278.23963
_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
  Cr1 Cr 0.33133 0.33133 0.33133 1.00000
  Cr2 Cr 0.65996 0.65996 0.65996 1.00000
  H1 H 0.11248 0.11248 0.11248 1.00000
  Pd1 Pd 0.99495 0.32925 0.65790 1.00000
  Pd2 Pd 0.65790 0.99495 0.32925 1.00000
  Pd3 Pd 0.32925 0.65790 0.99495 1.00000
  Pd4 Pd 0.32925 0.99495 0.65790 1.00000
  Pd5 Pd 0.65790 0.32925 0.99495 1.00000
  Pd6 Pd 0.99495 0.65790 0.32925 1.00000
  Pd7 Pd 0.27357 0.60491 0.60491 1.00000
  Pd8 Pd 0.60491 0.27357 0.60491 1.00000
  Pd9 Pd 0.60491 0.60491 0.27357 1.00000
  Pd10 Pd 0.93630 0.27818 0.27818 1.00000
  Pd11 Pd 0.27818 0.93630 0.27818 1.00000
  Pd12 Pd 0.27818 0.27818 0.93630 1.00000
  Pd13 Pd 0.60221 0.93387 0.93387 1.00000
  Pd14 Pd 0.93387 0.60221 0.93387 1.00000
  Pd15 Pd 0.93387 0.93387 0.60221 1.00000
  Pd16 Pd 0.98601 0.98601 0.98601 1.00000
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