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Dy14ErAl

Alexandria ALEX

Alex-ID: agm005804908 · Space group: Amm2 (#38)

Basic Information

Formula
Dy14ErAl
Alex-ID
agm005804908
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
489.41
ų
Cell a
6.8608
Å
Cell b
6.8608
Å
Cell c
10.7664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy14ErAl
Dy
14.00 · 87.5%
Er
1.00 · 6.3%
Al
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-72.6940
eV
Raw total energy
-72.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
23.3588
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC14_10_spg38

Decomposition

DyErAl Dy

Computed at

2023-07-18 13:36:52.580820

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: agm005804908).

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 agm005804908
data_agm005804908
_cell_length_a     6.86081
_cell_length_b     6.86081
_cell_length_c     10.76641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.04739
_cell_volume       489.40575
_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 0.36317 0.63683 0.50000 1.00000
  Dy2 Dy 0.81434 0.18566 0.50000 1.00000
  Dy3 Dy 0.86356 0.54786 0.00000 1.00000
  Dy4 Dy 0.89186 0.70705 0.50000 1.00000
  Dy5 Dy 0.45214 0.13644 0.00000 1.00000
  Dy6 Dy 0.29295 0.10814 0.50000 1.00000
  Dy7 Dy 0.66948 0.91923 0.76282 1.00000
  Dy8 Dy 0.66948 0.91923 0.23718 1.00000
  Dy9 Dy 0.08077 0.33052 0.76282 1.00000
  Dy10 Dy 0.08077 0.33052 0.23718 1.00000
  Dy11 Dy 0.15464 0.84536 0.78073 1.00000
  Dy12 Dy 0.15464 0.84536 0.21927 1.00000
  Dy13 Dy 0.59187 0.40813 0.72566 1.00000
  Dy14 Dy 0.59187 0.40813 0.27434 1.00000
  Er1 Er 0.38805 0.61195 0.00000 1.00000
  Al1 Al 0.94042 0.05958 0.00000 1.00000
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