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Y3Ho2Ag3

Alexandria ALEX

Alex-ID: agm005577693 · Space group: Immm (#71)

Basic Information

Formula
Y3Ho2Ag3
Alex-ID
agm005577693
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.64
ų
Cell a
3.6637
Å
Cell b
5.2580
Å
Cell c
11.2449
Å
α angle
103.52
°
β angle
99.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho2Ag3
Y
3.00 · 37.5%
Ho
2.00 · 25.0%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.2328
eV/atom
Corrected total energy
-38.9627
eV
Raw total energy
-38.9627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
6.9883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

YHo8 Y4HoAg5 Y5Ho

Computed at

2023-06-06 09:09:28.023707

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: agm005577693).

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 agm005577693
data_agm005577693
_cell_length_a     3.66373
_cell_length_b     5.25805
_cell_length_c     11.24489
_cell_angle_alpha  103.52073
_cell_angle_beta   99.37564
_cell_angle_gamma  90.00001
_cell_volume       207.64133
_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 0.37931 0.37931 0.75863 1.00000
  Y2 Y 0.62069 0.62069 0.24137 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.26877 0.76877 0.53755 1.00000
  Ho2 Ho 0.73123 0.23123 0.46245 1.00000
  Ag1 Ag 0.88244 0.88244 0.76489 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.11756 0.11756 0.23511 1.00000
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