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AcDyY5Ho2

Alexandria ALEX

Alex-ID: agm005154239 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcDyY5Ho2
Alex-ID
agm005154239
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
620.00
ų
Cell a
5.5525
Å
Cell b
12.2448
Å
Cell c
9.3629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDyY5Ho2
Ac
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
0.1612
eV/atom
Corrected total energy
-97.4671
eV
Raw total energy
-97.4671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
26.0576
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

Dy2Ho7 Dy5Ho Y5Ho Ac

Computed at

2023-01-19 17:09:23.472082

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: agm005154239).

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 agm005154239
data_agm005154239
_cell_length_a     5.55250
_cell_length_b     12.24481
_cell_length_c     9.36290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.10456
_cell_volume       619.99951
_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 0.60259 0.20517 0.92900 1.00000
  Ac2 Ac 0.39741 0.79483 0.42900 1.00000
  Dy1 Dy 0.76035 0.52070 0.53794 1.00000
  Dy2 Dy 0.23965 0.47930 0.03794 1.00000
  Y1 Y 0.39540 0.79079 0.03084 1.00000
  Y2 Y 0.74257 0.48513 0.86620 1.00000
  Y3 Y 0.47524 0.95048 0.74859 1.00000
  Y4 Y 0.30919 0.61838 0.72717 1.00000
  Y5 Y 0.00826 0.01653 0.52259 1.00000
  Y6 Y 0.60460 0.20921 0.53084 1.00000
  Y7 Y 0.25743 0.51487 0.36620 1.00000
  Y8 Y 0.52476 0.04952 0.24859 1.00000
  Y9 Y 0.69081 0.38162 0.22717 1.00000
  Y10 Y 0.99174 0.98347 0.02259 1.00000
  Ho1 Ho 0.88632 0.77264 0.78370 1.00000
  Ho2 Ho 0.17032 0.34065 0.67793 1.00000
  Ho3 Ho 0.11368 0.22736 0.28370 1.00000
  Ho4 Ho 0.82968 0.65935 0.17793 1.00000
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