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Ac2PdAuO5

Alexandria ALEX

Alex-ID: agm005145451 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac2PdAuO5
Alex-ID
agm005145451
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
285.76
ų
Cell a
3.6781
Å
Cell b
7.4296
Å
Cell c
10.7931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PdAuO5
Ac
4.00 · 22.2%
Pd
2.00 · 11.1%
Au
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3272
eV/atom
Formation energy
-2.1352
eV/atom
Corrected total energy
-121.3893
eV
Raw total energy
-114.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ac2Pd2O5 AcAuO3 Ac2O3 Au

Computed at

2023-01-17 15:14:39.944308

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: agm005145451).

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 agm005145451
data_agm005145451
_cell_length_a     3.67811
_cell_length_b     7.42961
_cell_length_c     10.79312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.33145
_cell_volume       285.76448
_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 0.85797 0.71594 0.81881 1.00000
  Ac2 Ac 0.11080 0.22161 0.69432 1.00000
  Ac3 Ac 0.14203 0.28406 0.31881 1.00000
  Ac4 Ac 0.88920 0.77839 0.19432 1.00000
  Pd1 Pd 0.79643 0.59286 0.54050 1.00000
  Pd2 Pd 0.20357 0.40714 0.04050 1.00000
  Au1 Au 0.53855 0.07711 0.97190 1.00000
  Au2 Au 0.46145 0.92289 0.47190 1.00000
  O1 O 0.34155 0.68311 0.99532 1.00000
  O2 O 0.69116 0.38232 0.79747 1.00000
  O3 O 0.48420 0.96839 0.78844 1.00000
  O4 O 0.28330 0.56660 0.62476 1.00000
  O5 O 0.93461 0.86922 0.59244 1.00000
  O6 O 0.65845 0.31689 0.49532 1.00000
  O7 O 0.30884 0.61768 0.29747 1.00000
  O8 O 0.51580 0.03161 0.28844 1.00000
  O9 O 0.71670 0.43340 0.12476 1.00000
  O10 O 0.06539 0.13078 0.09244 1.00000
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