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AcH7(PdRh)2

Alexandria ALEX

Alex-ID: agm006495620 · Space group: Imm2 (#44)

Basic Information

Formula
AcH7(PdRh)2
Alex-ID
agm006495620
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
120.13
ų
Cell a
7.5131
Å
Cell b
7.5131
Å
Cell c
7.5131
Å
α angle
149.26
°
β angle
146.21
°
γ angle
46.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH7(PdRh)2
Ac
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.3295
eV/atom
Corrected total energy
-55.8295
eV
Raw total energy
-55.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
2.6311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

AcH7Pd5 HPd AcH6Rh Rh

Computed at

2024-02-29 08:22:45.423839

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: agm006495620).

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 agm006495620
data_agm006495620
_cell_length_a     7.51306
_cell_length_b     7.51306
_cell_length_c     7.51306
_cell_angle_alpha  149.25593
_cell_angle_beta   146.21447
_cell_angle_gamma  46.32362
_cell_volume       120.13460
_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
  Ac1 Ac 0.00386 0.00000 0.00386 1.00000
  H1 H 0.16513 0.62456 0.54057 1.00000
  H2 H 0.15852 0.24410 0.91441 1.00000
  H3 H 0.36844 0.87838 0.49006 1.00000
  H4 H 0.91601 0.37544 0.54057 1.00000
  H5 H 0.67031 0.75590 0.91441 1.00000
  H6 H 0.61168 0.12162 0.49006 1.00000
  H7 H 0.66056 0.50000 0.16056 1.00000
  Pd1 Pd 0.58546 0.60839 0.97707 1.00000
  Pd2 Pd 0.36868 0.39161 0.97707 1.00000
  Rh1 Rh 0.24250 0.74663 0.49587 1.00000
  Rh2 Rh 0.74924 0.25337 0.49587 1.00000
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