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HfCd(H4Pt)2

Alexandria ALEX

Alex-ID: agm007447236 · Space group: Cm (#8)

Basic Information

Formula
HfCd(H4Pt)2
Alex-ID
agm007447236
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.75
ų
Cell a
3.6001
Å
Cell b
4.9050
Å
Cell c
7.8783
Å
α angle
75.23
°
β angle
76.91
°
γ angle
68.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCd(H4Pt)2
Hf
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-51.6792
eV
Raw total energy
-51.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2867
eV
DOS at Fermi level
0.7258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_523_spg2

Decomposition

CdH4 Hf4H15 HfPt3 H2

Computed at

2025-05-27 21:50:37

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: agm007447236).

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 agm007447236
data_agm007447236
_cell_length_a     3.60014
_cell_length_b     4.90495
_cell_length_c     7.87834
_cell_angle_alpha  75.22983
_cell_angle_beta   76.91310
_cell_angle_gamma  68.45533
_cell_volume       123.75224
_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
  Hf1 Hf 0.74983 0.04394 0.04053 1.00000
  Cd1 Cd 0.82370 0.37761 0.55494 1.00000
  H1 H 0.35039 0.85669 0.02658 1.00000
  H2 H 0.60285 0.52056 0.85673 1.00000
  H3 H 0.94526 0.89332 0.79922 1.00000
  H4 H 0.29083 0.14438 0.85613 1.00000
  H5 H 0.16270 0.02657 0.23309 1.00000
  H6 H 0.48887 0.38964 0.21746 1.00000
  H7 H 0.79178 0.73119 0.27197 1.00000
  H8 H 0.18385 0.60625 0.60561 1.00000
  Pt1 Pt 0.11930 0.51455 0.82953 1.00000
  Pt2 Pt 0.99064 0.39529 0.20823 1.00000
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