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Y3CoAg2

Alexandria ALEX

Alex-ID: agm021070720 · Space group: Cmmm (#65)

Basic Information

Formula
Y3CoAg2
Alex-ID
agm021070720
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
269.20
ų
Cell a
7.8124
Å
Cell b
7.8124
Å
Cell c
7.3252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3CoAg2
Y
6.00 · 50.0%
Co
2.00 · 16.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.2427
eV/atom
Corrected total energy
-67.3430
eV
Raw total energy
-67.3430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
8.9685
Total magnetisation
0.5631
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

YCo YAg

Computed at

2025-04-13 18:24:17

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: agm021070720).

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 agm021070720
data_agm021070720
_cell_length_a     7.81241
_cell_length_b     7.81241
_cell_length_c     7.32516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.97785
_cell_volume       269.19875
_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 0.32722 0.67278 0.77203 1.00000
  Y2 Y 0.00000 0.00000 0.23480 1.00000
  Y3 Y 0.67278 0.32722 0.22797 1.00000
  Y4 Y 0.32722 0.67278 0.22797 1.00000
  Y5 Y 0.67278 0.32722 0.77203 1.00000
  Y6 Y 0.00000 0.00000 0.76520 1.00000
  Co1 Co 0.83457 0.16543 0.00000 1.00000
  Co2 Co 0.16543 0.83457 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.83422 0.16578 0.50000 1.00000
  Ag4 Ag 0.16578 0.83422 0.50000 1.00000
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