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AcIn2Pd

Alexandria ALEX

Alex-ID: agm069217439 · Space group: P2_1/m (#11)

Basic Information

Formula
AcIn2Pd
Alex-ID
agm069217439
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.35
ų
Cell a
4.3764
Å
Cell b
4.7055
Å
Cell c
10.6493
Å
α angle
90.00
°
β angle
102.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn2Pd
Ac
2.00 · 25.0%
In
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.6114
eV/atom
Corrected total energy
-34.5727
eV
Raw total energy
-34.5727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8695_spg71

Decomposition

AcInPd AcIn4Pd

Computed at

2024-12-04 07:26:40

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: agm069217439).

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 agm069217439
data_agm069217439
_cell_length_a     4.37637
_cell_length_b     4.70549
_cell_length_c     10.64934
_cell_angle_alpha  90.00000
_cell_angle_beta   102.20110
_cell_angle_gamma  90.00000
_cell_volume       214.34760
_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 0.10936 0.75000 0.72648 1.00000
  Ac2 Ac 0.89064 0.25000 0.27352 1.00000
  In1 In 0.47381 0.75000 0.42396 1.00000
  In2 In 0.52619 0.25000 0.57604 1.00000
  In3 In 0.74858 0.75000 0.99677 1.00000
  In4 In 0.25142 0.25000 0.00323 1.00000
  Pd1 Pd 0.33322 0.75000 0.16200 1.00000
  Pd2 Pd 0.66678 0.25000 0.83800 1.00000
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