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Ac2Ge4Pd3

Alexandria ALEX

Alex-ID: agm003333951 · Space group: Cmce (#64)

Basic Information

Formula
Ac2Ge4Pd3
Alex-ID
agm003333951
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
376.85
ų
Cell a
6.0114
Å
Cell b
7.8763
Å
Cell c
8.5080
Å
α angle
90.00
°
β angle
110.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge4Pd3
Ac
4.00 · 22.2%
Ge
8.00 · 44.4%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.6736
eV/atom
Corrected total energy
-96.6549
eV
Raw total energy
-96.6549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
10.1751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

AcGe2Pd Ac(GePd)2

Computed at

2022-01-27 04:58:13.456009

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: agm003333951).

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 agm003333951
data_agm003333951
_cell_length_a     6.01135
_cell_length_b     7.87627
_cell_length_c     8.50799
_cell_angle_alpha  90.00000
_cell_angle_beta   110.68789
_cell_angle_gamma  90.00000
_cell_volume       376.85309
_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 0.11189 0.59324 0.22378 1.00000
  Ac2 Ac 0.88811 0.40676 0.77622 1.00000
  Ac3 Ac 0.38811 0.09324 0.77622 1.00000
  Ac4 Ac 0.61189 0.90676 0.22378 1.00000
  Ge1 Ge 0.69116 0.75000 0.88231 1.00000
  Ge2 Ge 0.80884 0.25000 0.11769 1.00000
  Ge3 Ge 0.30884 0.25000 0.11769 1.00000
  Ge4 Ge 0.19116 0.75000 0.88231 1.00000
  Ge5 Ge 0.18266 0.98604 0.36532 1.00000
  Ge6 Ge 0.81734 0.01396 0.63468 1.00000
  Ge7 Ge 0.31734 0.48604 0.63468 1.00000
  Ge8 Ge 0.68266 0.51396 0.36532 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.52981 0.75000 0.55962 1.00000
  Pd4 Pd 0.97019 0.25000 0.44038 1.00000
  Pd5 Pd 0.47019 0.25000 0.44038 1.00000
  Pd6 Pd 0.02981 0.75000 0.55962 1.00000
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