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AcDyY5Er2

Alexandria ALEX

Alex-ID: agm005154207 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcDyY5Er2
Alex-ID
agm005154207
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
618.07
ų
Cell a
5.5472
Å
Cell b
12.2133
Å
Cell c
9.3676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDyY5Er2
Ac
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
0.1626
eV/atom
Corrected total energy
-97.3798
eV
Raw total energy
-97.3798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
26.2132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

Dy5Er4 Y5Er Ac YEr5

Computed at

2023-01-19 19:23:29.127267

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: agm005154207).

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 agm005154207
data_agm005154207
_cell_length_a     5.54722
_cell_length_b     12.21325
_cell_length_c     9.36759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12630
_cell_volume       618.06825
_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 0.60247 0.20494 0.92813 1.00000
  Ac2 Ac 0.39753 0.79506 0.42813 1.00000
  Dy1 Dy 0.76116 0.52232 0.53637 1.00000
  Dy2 Dy 0.23884 0.47768 0.03637 1.00000
  Y1 Y 0.39518 0.79037 0.03185 1.00000
  Y2 Y 0.74225 0.48450 0.86390 1.00000
  Y3 Y 0.47481 0.94962 0.74961 1.00000
  Y4 Y 0.30986 0.61972 0.72683 1.00000
  Y5 Y 0.00855 0.01709 0.52563 1.00000
  Y6 Y 0.60482 0.20963 0.53185 1.00000
  Y7 Y 0.25775 0.51550 0.36390 1.00000
  Y8 Y 0.52519 0.05038 0.24961 1.00000
  Y9 Y 0.69014 0.38028 0.22683 1.00000
  Y10 Y 0.99145 0.98291 0.02563 1.00000
  Er1 Er 0.88632 0.77264 0.78622 1.00000
  Er2 Er 0.17099 0.34198 0.67545 1.00000
  Er3 Er 0.11368 0.22736 0.28622 1.00000
  Er4 Er 0.82901 0.65802 0.17545 1.00000
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