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YHo2ErAg4

Alexandria ALEX

Alex-ID: agm045641876 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
YHo2ErAg4
Alex-ID
agm045641876
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
190.24
ų
Cell a
3.6157
Å
Cell b
7.2447
Å
Cell c
7.2626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2ErAg4
Y
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3282
eV/atom
Corrected total energy
-34.2138
eV
Raw total energy
-34.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.7127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

Y2HoAg3 Y2ErAg3 Ho2ErAg3

Computed at

2024-12-06 11:00:43

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: agm045641876).

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 agm045641876
data_agm045641876
_cell_length_a     3.61571
_cell_length_b     7.24467
_cell_length_c     7.26255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.24018
_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 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.75153 0.24581 1.00000
  Ag2 Ag 0.00000 0.24847 0.75419 1.00000
  Ag3 Ag 0.00000 0.75153 0.75419 1.00000
  Ag4 Ag 0.00000 0.24847 0.24581 1.00000
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