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Ac3CdRu

Alexandria ALEX

Alex-ID: agm005754615 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac3CdRu
Alex-ID
agm005754615
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
710.53
ų
Cell a
4.2692
Å
Cell b
10.3697
Å
Cell c
16.0496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CdRu
Ac
12.00 · 60.0%
Cd
4.00 · 20.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.2320
eV/atom
Corrected total energy
-94.7391
eV
Raw total energy
-94.7391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
17.5558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4790_spg62

Decomposition

Ac5CdRu2 Ac4CdRu AcCd2

Computed at

2023-07-05 18:16:03.447890

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: agm005754615).

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 agm005754615
data_agm005754615
_cell_length_a     4.26921
_cell_length_b     10.36972
_cell_length_c     16.04965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       710.52611
_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 0.33121 0.50491 1.00000
  Ac2 Ac 0.75000 0.77848 0.21468 1.00000
  Ac3 Ac 0.75000 0.51801 0.89312 1.00000
  Ac4 Ac 0.75000 0.01801 0.60688 1.00000
  Ac5 Ac 0.75000 0.66879 0.49509 1.00000
  Ac6 Ac 0.25000 0.98199 0.39312 1.00000
  Ac7 Ac 0.25000 0.83121 0.99509 1.00000
  Ac8 Ac 0.75000 0.27848 0.28532 1.00000
  Ac9 Ac 0.25000 0.72152 0.71468 1.00000
  Ac10 Ac 0.25000 0.22152 0.78532 1.00000
  Ac11 Ac 0.75000 0.16879 0.00491 1.00000
  Ac12 Ac 0.25000 0.48199 0.10688 1.00000
  Cd1 Cd 0.75000 0.94633 0.82737 1.00000
  Cd2 Cd 0.25000 0.05367 0.17263 1.00000
  Cd3 Cd 0.75000 0.44633 0.67263 1.00000
  Cd4 Cd 0.25000 0.55367 0.32737 1.00000
  Ru1 Ru 0.25000 0.33186 0.94145 1.00000
  Ru2 Ru 0.25000 0.83186 0.55855 1.00000
  Ru3 Ru 0.75000 0.16814 0.44145 1.00000
  Ru4 Ru 0.75000 0.66814 0.05855 1.00000
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