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YZnAg3

Alexandria ALEX

Alex-ID: agm005778759 · Space group: P2_1/m (#11)

Basic Information

Formula
YZnAg3
Alex-ID
agm005778759
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
199.93
ų
Cell a
5.7823
Å
Cell b
5.7648
Å
Cell c
6.0105
Å
α angle
90.00
°
β angle
93.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZnAg3
Y
2.00 · 20.0%
Zn
2.00 · 20.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.2149
eV/atom
Corrected total energy
-34.7395
eV
Raw total energy
-34.7395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
3.8428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_650_spg11

Decomposition

Y14Ag51 Y2Zn3Ag4 Ag

Computed at

2023-07-06 07:02:37.752212

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: agm005778759).

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 agm005778759
data_agm005778759
_cell_length_a     5.78233
_cell_length_b     5.76479
_cell_length_c     6.01046
_cell_angle_alpha  90.00004
_cell_angle_beta   93.73028
_cell_angle_gamma  89.99994
_cell_volume       199.92758
_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 0.15891 0.75000 0.66702 1.00000
  Y2 Y 0.84109 0.25000 0.33298 1.00000
  Zn1 Zn 0.94032 0.75000 0.14564 1.00000
  Zn2 Zn 0.05967 0.25000 0.85436 1.00000
  Ag1 Ag 0.67694 0.50166 0.84730 1.00000
  Ag2 Ag 0.32306 0.49834 0.15270 1.00000
  Ag3 Ag 0.67694 0.99834 0.84730 1.00000
  Ag4 Ag 0.32306 0.00166 0.15270 1.00000
  Ag5 Ag 0.63802 0.75000 0.44230 1.00000
  Ag6 Ag 0.36198 0.25000 0.55770 1.00000
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