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AcHoPd

Alexandria ALEX

Alex-ID: agm005669138 · Space group: P2_1/c (#14)

Basic Information

Formula
AcHoPd
Alex-ID
agm005669138
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
359.18
ų
Cell a
6.5605
Å
Cell b
8.9439
Å
Cell c
7.4398
Å
α angle
124.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHoPd
Ac
4.00 · 33.3%
Ho
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-62.3102
eV
Raw total energy
-62.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
11.7438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

HoPd Ac

Computed at

2023-06-18 06:20:45.153664

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: agm005669138).

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 agm005669138
data_agm005669138
_cell_length_a     6.56052
_cell_length_b     8.94392
_cell_length_c     7.43982
_cell_angle_alpha  124.63548
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.18224
_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 0.36499 0.13751 0.78105 1.00000
  Ac2 Ac 0.63501 0.86249 0.21895 1.00000
  Ac3 Ac 0.86499 0.36249 0.71895 1.00000
  Ac4 Ac 0.13501 0.63751 0.28105 1.00000
  Ho1 Ho 0.84601 0.20113 0.12290 1.00000
  Ho2 Ho 0.65399 0.70113 0.62290 1.00000
  Ho3 Ho 0.15399 0.79887 0.87710 1.00000
  Ho4 Ho 0.34601 0.29887 0.37710 1.00000
  Pd1 Pd 0.40619 0.52257 0.83142 1.00000
  Pd2 Pd 0.59381 0.47743 0.16858 1.00000
  Pd3 Pd 0.09381 0.02257 0.33142 1.00000
  Pd4 Pd 0.90619 0.97743 0.66858 1.00000
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