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HoCdH4

Alexandria ALEX

Alex-ID: agm007364580 · Space group: P2_1/m (#11)

Basic Information

Formula
HoCdH4
Alex-ID
agm007364580
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
124.20
ų
Cell a
3.6055
Å
Cell b
5.8337
Å
Cell c
6.1069
Å
α angle
90.00
°
β angle
104.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCdH4
Ho
2.00 · 16.7%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2250
eV/atom
Formation energy
-0.2630
eV/atom
Corrected total energy
-40.0778
eV
Raw total energy
-40.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
0.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_206_spg11

Decomposition

CdH4 HoH3 Cd

Computed at

2024-07-02 08:55:34.172054

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: agm007364580).

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 agm007364580
data_agm007364580
_cell_length_a     3.60547
_cell_length_b     5.83368
_cell_length_c     6.10694
_cell_angle_alpha  89.99676
_cell_angle_beta   104.77489
_cell_angle_gamma  89.99991
_cell_volume       124.20137
_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
  Ho1 Ho 0.65394 0.29147 0.32661 1.00000
  Ho2 Ho 0.34609 0.79147 0.67339 1.00000
  Cd1 Cd 0.15875 0.29140 0.81583 1.00000
  Cd2 Cd 0.84116 0.79142 0.18417 1.00000
  H1 H 0.81376 0.03585 0.61829 1.00000
  H2 H 0.18628 0.53588 0.38169 1.00000
  H3 H 0.81388 0.54712 0.61838 1.00000
  H4 H 0.18618 0.04711 0.38160 1.00000
  H5 H 0.94733 0.79158 0.88495 1.00000
  H6 H 0.05270 0.29156 0.11507 1.00000
  H7 H 0.50009 0.04158 0.00008 1.00000
  H8 H 0.49988 0.54158 0.99994 1.00000
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