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Dy3ErCd

Alexandria ALEX

Alex-ID: agm005772997 · Space group: C2/m (#12)

Basic Information

Formula
Dy3ErCd
Alex-ID
agm005772997
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.60
ų
Cell a
3.6355
Å
Cell b
6.6805
Å
Cell c
12.5962
Å
α angle
85.99
°
β angle
90.01
°
γ angle
74.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErCd
Dy
6.00 · 60.0%
Er
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-39.6606
eV
Raw total energy
-39.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
13.9891
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

Dy5Er4 Dy2Cd DyErCd

Computed at

2023-07-03 05:12:17.488312

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: agm005772997).

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 agm005772997
data_agm005772997
_cell_length_a     3.63552
_cell_length_b     6.68050
_cell_length_c     12.59622
_cell_angle_alpha  85.99266
_cell_angle_beta   90.00517
_cell_angle_gamma  74.20762
_cell_volume       293.60036
_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
  Dy1 Dy 0.14639 0.70762 0.44473 1.00000
  Dy2 Dy 0.36564 0.26882 0.02160 1.00000
  Dy3 Dy 0.03546 0.92860 0.18975 1.00000
  Dy4 Dy 0.85361 0.29238 0.55527 1.00000
  Dy5 Dy 0.96454 0.07140 0.81025 1.00000
  Dy6 Dy 0.63436 0.73118 0.97840 1.00000
  Er1 Er 0.23172 0.53630 0.75498 1.00000
  Er2 Er 0.76828 0.46370 0.24502 1.00000
  Cd1 Cd 0.56125 0.87726 0.62772 1.00000
  Cd2 Cd 0.43875 0.12274 0.37228 1.00000
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