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AcCdAu2

Alexandria ALEX

Alex-ID: agm078032702 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AcCdAu2
Alex-ID
agm078032702
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
409.68
ų
Cell a
4.7461
Å
Cell b
8.0655
Å
Cell c
10.7024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCdAu2
Ac
4.00 · 25.0%
Cd
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6616
eV/atom
Corrected total energy
-56.9331
eV
Raw total energy
-56.9331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

AcCdAu2

Computed at

2025-01-09 01:35:56

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: agm078032702).

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 agm078032702
data_agm078032702
_cell_length_a     4.74612
_cell_length_b     8.06550
_cell_length_c     10.70236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.68454
_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 0.25000 0.66518 0.15487 1.00000
  Ac2 Ac 0.75000 0.33482 0.84513 1.00000
  Ac3 Ac 0.75000 0.83482 0.65487 1.00000
  Ac4 Ac 0.25000 0.16518 0.34513 1.00000
  Cd1 Cd 0.75000 0.53456 0.40590 1.00000
  Cd2 Cd 0.25000 0.46544 0.59410 1.00000
  Cd3 Cd 0.25000 0.96544 0.90590 1.00000
  Cd4 Cd 0.75000 0.03456 0.09410 1.00000
  Au1 Au 0.25000 0.61524 0.83097 1.00000
  Au2 Au 0.75000 0.38476 0.16903 1.00000
  Au3 Au 0.75000 0.88476 0.33097 1.00000
  Au4 Au 0.25000 0.11524 0.66903 1.00000
  Au5 Au 0.25000 0.76486 0.45224 1.00000
  Au6 Au 0.75000 0.23514 0.54776 1.00000
  Au7 Au 0.75000 0.73514 0.95224 1.00000
  Au8 Au 0.25000 0.26486 0.04776 1.00000
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