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Y2Er5CdCo2

Alexandria ALEX

Alex-ID: agm034306746 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Er5CdCo2
Alex-ID
agm034306746
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
507.82
ų
Cell a
11.7946
Å
Cell b
11.7946
Å
Cell c
3.6504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er5CdCo2
Y
4.00 · 20.0%
Er
10.00 · 50.0%
Cd
2.00 · 10.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.1970
eV/atom
Corrected total energy
-105.7638
eV
Raw total energy
-105.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Y10Cd3Co Er5Co2 Y4CdCo Er4CdCo

Computed at

2024-12-03 01:14:57

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: agm034306746).

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 agm034306746
data_agm034306746
_cell_length_a     11.79460
_cell_length_b     11.79460
_cell_length_c     3.65040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.81554
_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 0.81426 0.31426 0.00000 1.00000
  Y2 Y 0.18574 0.68574 0.00000 1.00000
  Y3 Y 0.31426 0.18574 0.00000 1.00000
  Y4 Y 0.68574 0.81426 0.00000 1.00000
  Er1 Er 0.28341 0.43878 0.50000 1.00000
  Er2 Er 0.71659 0.56122 0.50000 1.00000
  Er3 Er 0.43878 0.71659 0.50000 1.00000
  Er4 Er 0.78341 0.06122 0.50000 1.00000
  Er5 Er 0.56122 0.28341 0.50000 1.00000
  Er6 Er 0.21659 0.93878 0.50000 1.00000
  Er7 Er 0.93878 0.78341 0.50000 1.00000
  Er8 Er 0.06122 0.21659 0.50000 1.00000
  Er9 Er 0.00000 0.50000 0.50000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.37049 0.87049 0.00000 1.00000
  Co2 Co 0.62951 0.12951 0.00000 1.00000
  Co3 Co 0.87049 0.62951 0.00000 1.00000
  Co4 Co 0.12951 0.37049 0.00000 1.00000
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