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Y4GaAg

Alexandria ALEX

Alex-ID: agm003744481 · Space group: P2_1/c (#14)

Basic Information

Formula
Y4GaAg
Alex-ID
agm003744481
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
362.66
ų
Cell a
7.1194
Å
Cell b
7.0399
Å
Cell c
7.2397
Å
α angle
90.00
°
β angle
88.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4GaAg
Y
8.00 · 66.7%
Ga
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-64.8859
eV
Raw total energy
-64.8859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
14.0213
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Y3Ga2 Y YAg

Computed at

2022-04-18 12:55:20.107570

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: agm003744481).

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 agm003744481
data_agm003744481
_cell_length_a     7.11943
_cell_length_b     7.03986
_cell_length_c     7.23967
_cell_angle_alpha  90.00000
_cell_angle_beta   88.14940
_cell_angle_gamma  90.00000
_cell_volume       362.66180
_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 0.82895 0.66296 0.16205 1.00000
  Y2 Y 0.67105 0.16296 0.83795 1.00000
  Y3 Y 0.35172 0.34654 0.34360 1.00000
  Y4 Y 0.14828 0.84654 0.65640 1.00000
  Y5 Y 0.17105 0.33704 0.83795 1.00000
  Y6 Y 0.32895 0.83704 0.16205 1.00000
  Y7 Y 0.64828 0.65346 0.65640 1.00000
  Y8 Y 0.85172 0.15346 0.34360 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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