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Cr2HPd7

Alexandria ALEX

Alex-ID: agm007268745 · Space group: P1 (#1)

Basic Information

Formula
Cr2HPd7
Alex-ID
agm007268745
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.21
ų
Cell a
4.9318
Å
Cell b
4.8286
Å
Cell c
6.1992
Å
α angle
83.25
°
β angle
74.46
°
γ angle
81.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2HPd7
Cr
2.00 · 20.0%
H
1.00 · 10.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-59.1333
eV
Raw total energy
-59.1333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.0064
Total magnetisation
7.0023
μB

Additional Information

Prototype ID

AB2C7_1400_spg8

Decomposition

HPd CrPd3

Computed at

2024-03-16 08:03:16.260794

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: agm007268745).

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 agm007268745
data_agm007268745
_cell_length_a     4.93180
_cell_length_b     4.82860
_cell_length_c     6.19916
_cell_angle_alpha  83.24671
_cell_angle_beta   74.46447
_cell_angle_gamma  81.52647
_cell_volume       140.20508
_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 0.10385 0.56462 0.45810 1.00000
  Cr2 Cr 0.54476 0.43963 0.69700 1.00000
  H1 H 0.58451 0.00717 0.31586 1.00000
  Pd1 Pd 0.99156 0.33600 0.89448 1.00000
  Pd2 Pd 0.76997 0.87566 0.79532 1.00000
  Pd3 Pd 0.89249 0.12202 0.36231 1.00000
  Pd4 Pd 0.32236 0.99883 0.58328 1.00000
  Pd5 Pd 0.42536 0.23253 0.12056 1.00000
  Pd6 Pd 0.65540 0.64982 0.25204 1.00000
  Pd7 Pd 0.20973 0.77373 0.02105 1.00000
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