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CaCd(H3Au)2

Alexandria ALEX

Alex-ID: agm007704670 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaCd(H3Au)2
Alex-ID
agm007704670
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
247.31
ų
Cell a
6.9363
Å
Cell b
6.9363
Å
Cell c
5.4260
Å
α angle
78.49
°
β angle
101.51
°
γ angle
83.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd(H3Au)2
Ca
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-60.1767
eV
Raw total energy
-60.1767
eV

Electronic Structure

Indirect band gap
1.3935
eV
Direct band gap
1.4835
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_574_spg15

Decomposition

Cd2Au3 Ca(CdAu2)2 CaH10 CdAu3

Computed at

2025-05-27 01:03:24

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: agm007704670).

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 agm007704670
data_agm007704670
_cell_length_a     6.93632
_cell_length_b     6.93632
_cell_length_c     5.42602
_cell_angle_alpha  78.48705
_cell_angle_beta   101.51295
_cell_angle_gamma  83.30511
_cell_volume       247.31181
_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 0.15647 0.15647 0.75000 1.00000
  Ca2 Ca 0.84353 0.84353 0.25000 1.00000
  Cd1 Cd 0.65003 0.65003 0.75000 1.00000
  Cd2 Cd 0.34997 0.34997 0.25000 1.00000
  H1 H 0.63792 0.91889 0.84693 1.00000
  H2 H 0.91889 0.63792 0.65307 1.00000
  H3 H 0.36208 0.08111 0.15307 1.00000
  H4 H 0.08111 0.36208 0.34693 1.00000
  H5 H 0.87856 0.15581 0.97929 1.00000
  H6 H 0.15581 0.87856 0.52071 1.00000
  H7 H 0.12144 0.84419 0.02071 1.00000
  H8 H 0.84419 0.12144 0.47929 1.00000
  H9 H 0.44186 0.29997 0.64119 1.00000
  H10 H 0.29997 0.44186 0.85881 1.00000
  H11 H 0.55814 0.70003 0.35881 1.00000
  H12 H 0.70003 0.55814 0.14119 1.00000
  Au1 Au 0.83779 0.32675 0.17490 1.00000
  Au2 Au 0.32675 0.83779 0.32510 1.00000
  Au3 Au 0.16221 0.67325 0.82510 1.00000
  Au4 Au 0.67325 0.16221 0.67490 1.00000
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