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Dy5(ErTh)3

Alexandria ALEX

Alex-ID: agm005686603 · Space group: Imm2 (#44)

Basic Information

Formula
Dy5(ErTh)3
Alex-ID
agm005686603
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
354.94
ų
Cell a
3.6122
Å
Cell b
12.0660
Å
Cell c
10.4494
Å
α angle
125.26
°
β angle
99.91
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(ErTh)3
Dy
5.00 · 45.5%
Er
3.00 · 27.3%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-57.4908
eV
Raw total energy
-57.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
16.3528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_84_spg44

Decomposition

Dy7Er2 Dy2Th Er2Th

Computed at

2023-06-23 02:35:39.339993

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: agm005686603).

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 agm005686603
data_agm005686603
_cell_length_a     3.61221
_cell_length_b     12.06596
_cell_length_c     10.44936
_cell_angle_alpha  125.26415
_cell_angle_beta   99.91291
_cell_angle_gamma  72.64985
_cell_volume       354.94071
_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 0.31735 0.74607 0.40042 1.00000
  Dy2 Dy 0.31735 0.34565 0.59958 1.00000
  Dy3 Dy 0.57358 0.28995 0.00000 1.00000
  Dy4 Dy 0.56345 0.63429 0.66817 1.00000
  Dy5 Dy 0.56346 0.96612 0.33183 1.00000
  Er1 Er 0.07173 0.79415 0.00000 1.00000
  Er2 Er 0.81438 0.16345 0.22982 1.00000
  Er3 Er 0.81438 0.93363 0.77018 1.00000
  Th1 Th 0.82383 0.54144 1.00000 1.00000
  Th2 Th 0.07025 0.12563 0.66599 1.00000
  Th3 Th 0.07025 0.45964 0.33401 1.00000
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