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YHo(CuH4)2

Alexandria ALEX

Alex-ID: agm007388481 · Space group: R-3m (#166)

Basic Information

Formula
YHo(CuH4)2
Alex-ID
agm007388481
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.79
ų
Cell a
4.5406
Å
Cell b
4.5406
Å
Cell c
6.5649
Å
α angle
70.21
°
β angle
70.21
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo(CuH4)2
Y
1.00 · 8.3%
Ho
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-49.4934
eV
Raw total energy
-49.4934
eV

Electronic Structure

Indirect band gap
0.5103
eV
Direct band gap
0.5103
eV
DOS at Fermi level
0.0123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

HoH11 YH3 HoH3 Cu

Computed at

2024-10-22 02:21:36.565862

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: agm007388481).

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 agm007388481
data_agm007388481
_cell_length_a     4.54060
_cell_length_b     4.54060
_cell_length_c     6.56487
_cell_angle_alpha  70.21408
_cell_angle_beta   70.21408
_cell_angle_gamma  59.90375
_cell_volume       107.79458
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.76010 0.76010 0.22352 1.00000
  Cu2 Cu 0.23990 0.23990 0.77648 1.00000
  H1 H 0.84970 0.84970 0.94896 1.00000
  H2 H 0.10192 0.54290 0.32277 1.00000
  H3 H 0.15030 0.15030 0.05104 1.00000
  H4 H 0.54114 0.54114 0.32285 1.00000
  H5 H 0.45886 0.45886 0.67715 1.00000
  H6 H 0.54290 0.10192 0.32277 1.00000
  H7 H 0.45710 0.89808 0.67723 1.00000
  H8 H 0.89808 0.45710 0.67723 1.00000
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