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Ac3InPd2

Alexandria ALEX

Alex-ID: agm034816093 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac3InPd2
Alex-ID
agm034816093
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
762.37
ų
Cell a
4.2488
Å
Cell b
13.4312
Å
Cell c
13.3594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3InPd2
Ac
12.00 · 50.0%
In
4.00 · 16.7%
Pd
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-0.5770
eV/atom
Corrected total energy
-115.7709
eV
Raw total energy
-115.7709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.3144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1909_spg14

Decomposition

AcIn AcPd

Computed at

2025-04-14 06:52:48

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: agm034816093).

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 agm034816093
data_agm034816093
_cell_length_a     4.24878
_cell_length_b     13.43123
_cell_length_c     13.35944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       762.37486
_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 0.75000 0.87662 0.56223 1.00000
  Ac2 Ac 0.25000 0.12338 0.43777 1.00000
  Ac3 Ac 0.25000 0.37662 0.93777 1.00000
  Ac4 Ac 0.75000 0.62338 0.06223 1.00000
  Ac5 Ac 0.75000 0.16981 0.69529 1.00000
  Ac6 Ac 0.25000 0.83019 0.30471 1.00000
  Ac7 Ac 0.25000 0.66981 0.80471 1.00000
  Ac8 Ac 0.75000 0.33019 0.19529 1.00000
  Ac9 Ac 0.75000 0.92301 0.86557 1.00000
  Ac10 Ac 0.25000 0.07699 0.13443 1.00000
  Ac11 Ac 0.25000 0.42301 0.63443 1.00000
  Ac12 Ac 0.75000 0.57699 0.36557 1.00000
  In1 In 0.75000 0.62578 0.61375 1.00000
  In2 In 0.25000 0.37422 0.38625 1.00000
  In3 In 0.25000 0.12578 0.88625 1.00000
  In4 In 0.75000 0.87422 0.11375 1.00000
  Pd1 Pd 0.75000 0.20208 0.00088 1.00000
  Pd2 Pd 0.25000 0.79792 0.99912 1.00000
  Pd3 Pd 0.25000 0.70208 0.49912 1.00000
  Pd4 Pd 0.75000 0.29792 0.50088 1.00000
  Pd5 Pd 0.75000 0.50364 0.81891 1.00000
  Pd6 Pd 0.25000 0.49636 0.18109 1.00000
  Pd7 Pd 0.25000 0.00364 0.68109 1.00000
  Pd8 Pd 0.75000 0.99636 0.31891 1.00000
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