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Dy5HoEr2Th

Alexandria ALEX

Alex-ID: agm005167428 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Dy5HoEr2Th
Alex-ID
agm005167428
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
587.06
ų
Cell a
5.6748
Å
Cell b
11.1010
Å
Cell c
9.6393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5HoEr2Th
Dy
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
0.1635
eV/atom
Corrected total energy
-85.3472
eV
Raw total energy
-85.3472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
24.4905
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Dy5Ho Er2Th

Computed at

2023-01-20 11:48:32.196963

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: agm005167428).

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 agm005167428
data_agm005167428
_cell_length_a     5.67475
_cell_length_b     11.10103
_cell_length_c     9.63930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.80890
_cell_volume       587.06343
_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 0.39822 0.79644 0.04212 1.00000
  Dy2 Dy 0.72835 0.45670 0.82318 1.00000
  Dy3 Dy 0.46867 0.93734 0.74314 1.00000
  Dy4 Dy 0.30408 0.60817 0.71702 1.00000
  Dy5 Dy 0.98567 0.97134 0.51761 1.00000
  Dy6 Dy 0.60178 0.20356 0.54212 1.00000
  Dy7 Dy 0.27165 0.54330 0.32318 1.00000
  Dy8 Dy 0.53133 0.06266 0.24314 1.00000
  Dy9 Dy 0.69592 0.39183 0.21702 1.00000
  Dy10 Dy 0.01433 0.02866 0.01761 1.00000
  Ho1 Ho 0.81063 0.62126 0.51733 1.00000
  Ho2 Ho 0.18937 0.37874 0.01733 1.00000
  Er1 Er 0.88413 0.76826 0.82969 1.00000
  Er2 Er 0.12919 0.25838 0.71141 1.00000
  Er3 Er 0.11587 0.23174 0.32969 1.00000
  Er4 Er 0.87081 0.74162 0.21141 1.00000
  Th1 Th 0.59497 0.18994 0.92249 1.00000
  Th2 Th 0.40503 0.81006 0.42249 1.00000
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