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Y2HoH7

Alexandria ALEX

Alex-ID: agm006197151 · Space group: Imm2 (#44)

Basic Information

Formula
Y2HoH7
Alex-ID
agm006197151
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
102.62
ų
Cell a
6.3188
Å
Cell b
5.1286
Å
Cell c
6.3143
Å
α angle
113.96
°
β angle
33.62
°
γ angle
113.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HoH7
H
7.00 · 70.0%
Y
2.00 · 20.0%
Ho
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.7543
eV/atom
Corrected total energy
-47.7254
eV
Raw total energy
-47.7254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1224
eV
DOS at Fermi level
1.4365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

YH3 HoH3 Y3HoH8

Computed at

2024-02-01 14:31:52

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: agm006197151).

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 agm006197151
data_agm006197151
_cell_length_a     6.31875
_cell_length_b     5.12861
_cell_length_c     6.31429
_cell_angle_alpha  113.95770
_cell_angle_beta   33.62368
_cell_angle_gamma  113.93908
_cell_volume       102.61631
_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
  H1 H 0.12262 0.81949 0.14588 1.00000
  H2 H 0.79576 0.98561 0.81912 1.00000
  H3 H 0.62291 0.55387 0.64534 1.00000
  H4 H 0.12254 0.29036 0.14587 1.00000
  H5 H 0.45116 0.63653 0.47567 1.00000
  H6 H 0.45111 0.13172 0.47547 1.00000
  H7 H 0.79600 0.47119 0.81926 1.00000
  Y1 Y 0.62304 0.05593 0.64648 1.00000
  Y2 Y 0.28784 0.72018 0.31091 1.00000
  Ho1 Ho 0.95942 0.39252 0.98416 1.00000
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