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CaCdH3

Alexandria ALEX

Alex-ID: agm007421850 · Space group: Pc (#7)

Basic Information

Formula
CaCdH3
Alex-ID
agm007421850
Elements
3
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
280.17
ų
Cell a
5.6821
Å
Cell b
6.9297
Å
Cell c
7.5482
Å
α angle
90.14
°
β angle
109.50
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdH3
Ca
4.00 · 20.0%
Cd
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.2723
eV/atom
Corrected total energy
-56.0260
eV
Raw total energy
-56.0260
eV

Electronic Structure

Indirect band gap
1.5177
eV
Direct band gap
1.5804
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1503_spg15

Decomposition

CaH10 Cd CaH2

Computed at

2025-05-26 21:02:16

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: agm007421850).

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 agm007421850
data_agm007421850
_cell_length_a     5.68207
_cell_length_b     6.92971
_cell_length_c     7.54823
_cell_angle_alpha  90.13538
_cell_angle_beta   109.49635
_cell_angle_gamma  89.94193
_cell_volume       280.16998
_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 0.20378 0.19256 0.67865 1.00000
  Ca2 Ca 0.82028 0.81533 0.41130 1.00000
  Ca3 Ca 0.32038 0.68494 0.91164 1.00000
  Ca4 Ca 0.70452 0.30778 0.17867 1.00000
  Cd1 Cd 0.29068 0.45891 0.35649 1.00000
  Cd2 Cd 0.75469 0.43437 0.77848 1.00000
  Cd3 Cd 0.25438 0.06559 0.27804 1.00000
  Cd4 Cd 0.78975 0.04101 0.85579 1.00000
  H1 H 0.84692 0.13629 0.44289 1.00000
  H2 H 0.23475 0.90704 0.47852 1.00000
  H3 H 0.73536 0.59395 0.97897 1.00000
  H4 H 0.34769 0.36427 0.94320 1.00000
  H5 H 0.00286 0.90849 0.74874 1.00000
  H6 H 0.46306 0.94214 0.16549 1.00000
  H7 H 0.40910 0.51345 0.62956 1.00000
  H8 H 0.97300 0.56201 0.30944 1.00000
  H9 H 0.90848 0.98692 0.12888 1.00000
  H10 H 0.47210 0.93837 0.80971 1.00000
  H11 H 0.50387 0.59098 0.24974 1.00000
  H12 H 0.96435 0.55560 0.66582 1.00000
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