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Ac2HoSnPd6

Alexandria ALEX

Alex-ID: agm004929293 · Space group: C2/m (#12)

Basic Information

Formula
Ac2HoSnPd6
Alex-ID
agm004929293
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.51
ų
Cell a
6.9068
Å
Cell b
7.1468
Å
Cell c
9.1258
Å
α angle
48.37
°
β angle
50.67
°
γ angle
79.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2HoSnPd6
Ac
2.00 · 20.0%
Ho
1.00 · 10.0%
Sn
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-54.3160
eV
Raw total energy
-54.3160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Ho3Pd5 AcSnPd2 Ac3Pd5 Ho8SnPd24

Computed at

2022-08-01 10:56:57.385788

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: agm004929293).

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 agm004929293
data_agm004929293
_cell_length_a     6.90680
_cell_length_b     7.14679
_cell_length_c     9.12577
_cell_angle_alpha  48.37348
_cell_angle_beta   50.66559
_cell_angle_gamma  79.11479
_cell_volume       238.50770
_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 0.76157 0.23847 0.53514 1.00000
  Ac2 Ac 0.23843 0.76153 0.46485 1.00000
  Ho1 Ho 1.00000 1.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.24840 0.26518 0.49372 1.00000
  Pd2 Pd 0.73562 0.75095 0.00724 1.00000
  Pd3 Pd 0.24954 0.75273 0.82732 1.00000
  Pd4 Pd 0.75046 0.24726 0.17268 1.00000
  Pd5 Pd 0.26438 0.24904 0.99276 1.00000
  Pd6 Pd 0.75160 0.73481 0.50628 1.00000
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