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Ac3(In2Pd)2

Alexandria ALEX

Alex-ID: agm003333207 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(In2Pd)2
Alex-ID
agm003333207
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.14
ų
Cell a
4.9927
Å
Cell b
6.1235
Å
Cell c
9.7096
Å
α angle
104.17
°
β angle
90.00
°
γ angle
114.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(In2Pd)2
Ac
3.00 · 33.3%
In
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.5663
eV/atom
Corrected total energy
-38.8866
eV
Raw total energy
-38.8866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

AcInPd AcIn2

Computed at

2022-01-29 23:59:56.324538

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: agm003333207).

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 agm003333207
data_agm003333207
_cell_length_a     4.99275
_cell_length_b     6.12349
_cell_length_c     9.70958
_cell_angle_alpha  104.16890
_cell_angle_beta   90.00000
_cell_angle_gamma  114.05867
_cell_volume       261.14245
_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 0.61537 0.23073 0.69520 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.38463 0.76927 0.30480 1.00000
  In1 In 0.71931 0.43862 0.07445 1.00000
  In2 In 0.28069 0.56138 0.92555 1.00000
  In3 In 0.88093 0.76185 0.57229 1.00000
  In4 In 0.11907 0.23815 0.42771 1.00000
  Pd1 Pd 0.66377 0.32754 0.32904 1.00000
  Pd2 Pd 0.33623 0.67246 0.67096 1.00000
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