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AcDy4Er7

Alexandria ALEX

Alex-ID: agm006053258 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
AcDy4Er7
Alex-ID
agm006053258
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
772.68
ų
Cell a
5.6566
Å
Cell b
6.2732
Å
Cell c
21.7749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy4Er7
Ac
2.00 · 8.3%
Dy
8.00 · 33.3%
Er
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-108.3828
eV
Raw total energy
-108.3828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
38.0480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_277_spg59

Decomposition

Dy5Er4 DyEr5 Ac

Computed at

2023-08-13 23:21:38.030015

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: agm006053258).

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 agm006053258
data_agm006053258
_cell_length_a     5.65664
_cell_length_b     6.27316
_cell_length_c     21.77488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       772.68143
_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
  Ac1 Ac 0.51293 0.66975 0.50000 1.00000
  Ac2 Ac 0.01293 0.33025 1.00000 1.00000
  Dy1 Dy 0.51294 0.66651 0.83285 1.00000
  Dy2 Dy 0.01293 0.83349 0.25001 1.00000
  Dy3 Dy 0.51293 0.16651 0.24999 1.00000
  Dy4 Dy 0.01294 0.33349 0.66715 1.00000
  Dy5 Dy 0.01294 0.33349 0.33285 1.00000
  Dy6 Dy 0.51294 0.66651 0.16715 1.00000
  Dy7 Dy 0.01293 0.83349 0.74999 1.00000
  Dy8 Dy 0.51293 0.16651 0.75001 1.00000
  Er1 Er 0.01288 0.83317 0.08599 1.00000
  Er2 Er 0.51288 0.16683 0.41401 1.00000
  Er3 Er 0.51287 0.16400 0.91351 1.00000
  Er4 Er 0.01287 0.83600 0.58649 1.00000
  Er5 Er 0.01287 0.83600 0.41351 1.00000
  Er6 Er 0.51287 0.16400 0.08649 1.00000
  Er7 Er 0.51289 0.66751 0.66875 1.00000
  Er8 Er 0.01289 0.33249 0.83125 1.00000
  Er9 Er 0.01289 0.33249 0.16875 1.00000
  Er10 Er 0.51289 0.66751 0.33125 1.00000
  Er11 Er 0.51288 0.67651 1.00000 1.00000
  Er12 Er 0.01288 0.32349 0.50000 1.00000
  Er13 Er 0.01288 0.83317 0.91401 1.00000
  Er14 Er 0.51288 0.16683 0.58599 1.00000
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