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HfSc(CuH4)2

Alexandria ALEX

Alex-ID: agm007397908 · Space group: C2/m (#12)

Basic Information

Formula
HfSc(CuH4)2
Alex-ID
agm007397908
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.51
ų
Cell a
5.0461
Å
Cell b
5.0461
Å
Cell c
5.3265
Å
α angle
76.74
°
β angle
76.74
°
γ angle
47.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc(CuH4)2
Hf
1.00 · 8.3%
Sc
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.2132
eV/atom
Corrected total energy
-53.0812
eV
Raw total energy
-53.0812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1168_spg12

Decomposition

ScH3 Hf4H15 Cu CuH4

Computed at

2024-08-14 09:29:25.121588

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: agm007397908).

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 agm007397908
data_agm007397908
_cell_length_a     5.04615
_cell_length_b     5.04615
_cell_length_c     5.32654
_cell_angle_alpha  76.73626
_cell_angle_beta   76.73626
_cell_angle_gamma  47.30689
_cell_volume       96.51184
_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 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.77061 0.77061 0.66210 1.00000
  Cu2 Cu 0.22939 0.22939 0.33790 1.00000
  H1 H 0.91937 0.91937 0.40332 1.00000
  H2 H 0.13209 0.59949 0.80927 1.00000
  H3 H 0.08063 0.08063 0.59668 1.00000
  H4 H 0.58875 0.58875 0.81767 1.00000
  H5 H 0.41125 0.41125 0.18233 1.00000
  H6 H 0.59949 0.13209 0.80927 1.00000
  H7 H 0.40051 0.86791 0.19073 1.00000
  H8 H 0.86791 0.40051 0.19073 1.00000
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