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HoZn2Cu2H7

Alexandria ALEX

Alex-ID: agm006707153 · Space group: C2/m (#12)

Basic Information

Formula
HoZn2Cu2H7
Alex-ID
agm006707153
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.12
ų
Cell a
3.4481
Å
Cell b
3.4477
Å
Cell c
9.4517
Å
α angle
87.97
°
β angle
88.01
°
γ angle
87.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZn2Cu2H7
Ho
1.00 · 8.3%
Zn
2.00 · 16.7%
Cu
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-0.0271
eV/atom
Corrected total energy
-38.4583
eV
Raw total energy
-38.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0681
eV
DOS at Fermi level
1.3384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Zn8Cu5 HoH11 HoH3 Cu

Computed at

2025-04-29 18:03:58

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: agm006707153).

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 agm006707153
data_agm006707153
_cell_length_a     3.44809
_cell_length_b     3.44765
_cell_length_c     9.45173
_cell_angle_alpha  87.97484
_cell_angle_beta   88.00596
_cell_angle_gamma  87.45361
_cell_volume       112.11740
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.45369 0.45331 0.24948 1.00000
  Zn2 Zn 0.54631 0.54669 0.75052 1.00000
  Cu1 Cu 0.25446 0.74560 0.50002 1.00000
  Cu2 Cu 0.74554 0.25440 0.49998 1.00000
  H1 H 0.98122 0.48572 0.16025 1.00000
  H2 H 0.23034 0.23035 0.56639 1.00000
  H3 H 0.51397 0.01914 0.83978 1.00000
  H4 H 0.01878 0.51428 0.83975 1.00000
  H5 H 0.76966 0.76965 0.43361 1.00000
  H6 H 0.48603 0.98086 0.16022 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
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