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HoCu3(AgH4)2

Alexandria ALEX

Alex-ID: agm006703296 · Space group: R3m (#160)

Basic Information

Formula
HoCu3(AgH4)2
Alex-ID
agm006703296
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
136.26
ų
Cell a
5.7248
Å
Cell b
5.7248
Å
Cell c
5.7248
Å
α angle
61.20
°
β angle
61.20
°
γ angle
61.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCu3(AgH4)2
Ho
1.00 · 7.1%
Cu
3.00 · 21.4%
Ag
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2693
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-47.9837
eV
Raw total energy
-47.9837
eV

Electronic Structure

Indirect band gap
0.5582
eV
Direct band gap
0.5787
eV
DOS at Fermi level
-0.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

HoH11 HoH3 Ag Cu

Computed at

2025-06-11 21:45:05

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: agm006703296).

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 agm006703296
data_agm006703296
_cell_length_a     5.72483
_cell_length_b     5.72483
_cell_length_c     5.72483
_cell_angle_alpha  61.20440
_cell_angle_beta   61.20440
_cell_angle_gamma  61.20440
_cell_volume       136.26421
_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 0.90765 0.90765 0.90765 1.00000
  Cu1 Cu 0.48992 0.01612 0.48992 1.00000
  Cu2 Cu 0.01612 0.48992 0.48992 1.00000
  Cu3 Cu 0.48992 0.48992 0.01612 1.00000
  Ag1 Ag 0.13226 0.13226 0.13226 1.00000
  Ag2 Ag 0.49395 0.49395 0.49395 1.00000
  H1 H 0.25991 0.25991 0.25991 1.00000
  H2 H 0.74905 0.74905 0.74905 1.00000
  H3 H 0.19227 0.19227 0.72867 1.00000
  H4 H 0.72867 0.19227 0.19227 1.00000
  H5 H 0.19227 0.72867 0.19227 1.00000
  H6 H 0.73428 0.33852 0.73428 1.00000
  H7 H 0.33852 0.73428 0.73428 1.00000
  H8 H 0.73428 0.73428 0.33852 1.00000
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