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Dy3ErCd

Alexandria ALEX

Alex-ID: agm003707697 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy3ErCd
Alex-ID
agm003707697
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
314.99
ų
Cell a
3.6877
Å
Cell b
9.1127
Å
Cell c
9.5701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.64
°

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
0.1983
eV/atom
Formation energy
0.0662
eV/atom
Corrected total energy
-37.9331
eV
Raw total energy
-37.9331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
14.9689
Total magnetisation
-0.0140
μB

Additional Information

Prototype ID

ABC3_3942_spg11

Decomposition

Dy5Er4 Dy2Cd DyErCd

Computed at

2022-04-15 14:51:14.856244

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: agm003707697).

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 agm003707697
data_agm003707697
_cell_length_a     3.68772
_cell_length_b     9.11267
_cell_length_c     9.57010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.63735
_cell_volume       314.99247
_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 0.10327 0.70597 0.49444 1.00000
  Dy2 Dy 0.89673 0.29403 0.50556 1.00000
  Dy3 Dy 0.10327 0.70597 0.00556 1.00000
  Dy4 Dy 0.89673 0.29403 0.99444 1.00000
  Dy5 Dy 0.51355 0.52554 0.75000 1.00000
  Dy6 Dy 0.48645 0.47446 0.25000 1.00000
  Er1 Er 0.70085 0.90188 0.75000 1.00000
  Er2 Er 0.29915 0.09812 0.25000 1.00000
  Cd1 Cd 0.33430 0.16935 0.75000 1.00000
  Cd2 Cd 0.66570 0.83065 0.25000 1.00000
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