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Y4ErCd

Alexandria ALEX

Alex-ID: agm003744449 · Space group: C2/c (#15)

Basic Information

Formula
Y4ErCd
Alex-ID
agm003744449
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
369.49
ų
Cell a
6.3333
Å
Cell b
8.9577
Å
Cell c
8.3052
Å
α angle
113.09
°
β angle
99.98
°
γ angle
112.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErCd
Y
8.00 · 66.7%
Er
2.00 · 16.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-62.6532
eV
Raw total energy
-62.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
18.0268
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

YEr5 Y5Er Y2Cd

Computed at

2022-04-19 09:49:55.901461

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: agm003744449).

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 agm003744449
data_agm003744449
_cell_length_a     6.33326
_cell_length_b     8.95773
_cell_length_c     8.30524
_cell_angle_alpha  113.09427
_cell_angle_beta   99.98050
_cell_angle_gamma  112.68339
_cell_volume       369.48725
_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 0.04229 0.16578 0.76286 1.00000
  Y2 Y 0.75417 0.71074 0.61906 1.00000
  Y3 Y 0.22057 0.59708 0.76286 1.00000
  Y4 Y 0.36489 0.90832 0.61906 1.00000
  Y5 Y 0.63511 0.09168 0.38094 1.00000
  Y6 Y 0.77943 0.40292 0.23714 1.00000
  Y7 Y 0.24583 0.28926 0.38094 1.00000
  Y8 Y 0.95771 0.83422 0.23714 1.00000
  Er1 Er 0.34206 0.59206 0.18412 1.00000
  Er2 Er 0.65794 0.40794 0.81588 1.00000
  Cd1 Cd 0.25016 0.00016 0.00033 1.00000
  Cd2 Cd 0.74984 0.99984 0.99967 1.00000
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