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Ca2Cd5Au

Alexandria ALEX

Alex-ID: agm005990622 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Cd5Au
Alex-ID
agm005990622
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
409.39
ų
Cell a
4.4215
Å
Cell b
9.3006
Å
Cell c
10.2492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd5Au
Ca
4.00 · 25.0%
Cd
10.00 · 62.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.3187
eV/atom
Corrected total energy
-28.8982
eV
Raw total energy
-28.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.3476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

CaCd3 CaCd6 CaCdAu

Computed at

2023-08-21 17:32:58

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: agm005990622).

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 agm005990622
data_agm005990622
_cell_length_a     4.42149
_cell_length_b     9.30056
_cell_length_c     10.24917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.75083
_cell_volume       409.38970
_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
  Ca1 Ca 0.82372 0.64745 0.75000 1.00000
  Ca2 Ca 0.17628 0.35255 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.20460 0.40920 0.89452 1.00000
  Cd2 Cd 0.79540 0.59080 0.10548 1.00000
  Cd3 Cd 0.20460 0.40920 0.60548 1.00000
  Cd4 Cd 0.79540 0.59080 0.39452 1.00000
  Cd5 Cd 0.36473 0.72946 0.97119 1.00000
  Cd6 Cd 0.63527 0.27054 0.02881 1.00000
  Cd7 Cd 0.36473 0.72946 0.52881 1.00000
  Cd8 Cd 0.63527 0.27054 0.47119 1.00000
  Cd9 Cd 0.60881 0.21763 0.75000 1.00000
  Cd10 Cd 0.39119 0.78237 0.25000 1.00000
  Au1 Au 0.45530 0.91060 0.75000 1.00000
  Au2 Au 0.54470 0.08940 0.25000 1.00000
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