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Ac(Cd3H)2

Alexandria ALEX

Alex-ID: agm097540352 · Space group: Pm (#6)

Basic Information

Formula
Ac(Cd3H)2
Alex-ID
agm097540352
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
197.21
ų
Cell a
5.3838
Å
Cell b
4.6298
Å
Cell c
7.9144
Å
α angle
90.00
°
β angle
91.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Cd3H)2
Ac
1.00 · 11.1%
Cd
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.1011
eV/atom
Corrected total energy
-17.0391
eV
Raw total energy
-17.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1397_spg12

Decomposition

AcCd11 AcH3 Cd

Computed at

2025-04-06 23:25:51

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: agm097540352).

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 agm097540352
data_agm097540352
_cell_length_a     5.38383
_cell_length_b     4.62985
_cell_length_c     7.91443
_cell_angle_alpha  90.00198
_cell_angle_beta   91.52459
_cell_angle_gamma  90.00241
_cell_volume       197.20773
_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 0.20909 0.55546 0.19113 1.00000
  Cd1 Cd 0.72226 0.55575 0.89706 1.00000
  Cd2 Cd 0.71403 0.55558 0.49028 1.00000
  Cd3 Cd 0.71709 0.05548 0.20632 1.00000
  Cd4 Cd 0.17050 0.55561 0.69630 1.00000
  Cd5 Cd 0.35580 0.05559 0.50829 1.00000
  Cd6 Cd 0.38137 0.05565 0.87797 1.00000
  H1 H 0.15103 0.05544 0.05889 1.00000
  H2 H 0.07884 0.05543 0.32376 1.00000
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