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Y2HoAg6

Alexandria ALEX

Alex-ID: agm005713480 · Space group: C2/m (#12)

Basic Information

Formula
Y2HoAg6
Alex-ID
agm005713480
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.25
ų
Cell a
5.3065
Å
Cell b
9.2918
Å
Cell c
9.2918
Å
α angle
120.38
°
β angle
90.12
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HoAg6
Y
4.00 · 22.2%
Ho
2.00 · 11.1%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.2557
eV/atom
Corrected total energy
-73.8272
eV
Raw total energy
-73.8272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
10.3802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

Y3HoAg8 HoAg2

Computed at

2023-07-10 13:44:32.785955

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: agm005713480).

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 agm005713480
data_agm005713480
_cell_length_a     5.30645
_cell_length_b     9.29183
_cell_length_c     9.29184
_cell_angle_alpha  120.37751
_cell_angle_beta   90.12368
_cell_angle_gamma  90.12366
_cell_volume       395.24749
_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 0.49994 0.66478 0.83512 1.00000
  Y2 Y 0.00006 0.16488 0.33522 1.00000
  Y3 Y 0.50006 0.33522 0.16488 1.00000
  Y4 Y 0.99994 0.83512 0.66478 1.00000
  Ho1 Ho 0.25000 0.24994 0.75006 1.00000
  Ho2 Ho 0.75000 0.75006 0.24994 1.00000
  Ag1 Ag 0.49799 0.66645 0.49749 1.00000
  Ag2 Ag 0.00201 0.50251 0.33355 1.00000
  Ag3 Ag 0.50201 0.33355 0.50251 1.00000
  Ag4 Ag 0.99799 0.49749 0.66645 1.00000
  Ag5 Ag 0.25056 0.91120 0.41118 1.00000
  Ag6 Ag 0.24944 0.58882 0.08880 1.00000
  Ag7 Ag 0.74944 0.08880 0.58882 1.00000
  Ag8 Ag 0.75056 0.41118 0.91120 1.00000
  Ag9 Ag 0.00207 0.83372 0.00237 1.00000
  Ag10 Ag 0.49793 0.99763 0.16628 1.00000
  Ag11 Ag 0.99793 0.16628 0.99763 1.00000
  Ag12 Ag 0.50207 0.00237 0.83372 1.00000
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