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Dy2Er4Tm2Th

Alexandria ALEX

Alex-ID: agm024154221 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Er4Tm2Th
Alex-ID
agm024154221
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.52
ų
Cell a
9.3788
Å
Cell b
9.3788
Å
Cell c
9.4209
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er4Tm2Th
Dy
2.00 · 22.2%
Er
4.00 · 44.4%
Tm
2.00 · 22.2%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.0064
eV/atom
Corrected total energy
-43.8819
eV
Raw total energy
-43.8819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
12.0774
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Er2Tm ErTm2 Dy7Er2 Er2Th

Computed at

2025-02-02 00:27:14

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: agm024154221).

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 agm024154221
data_agm024154221
_cell_length_a     9.37880
_cell_length_b     9.37880
_cell_length_c     9.42091
_cell_angle_alpha  64.76572
_cell_angle_beta   115.23428
_cell_angle_gamma  158.17616
_cell_volume       277.51509
_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 0.33500 0.66500 0.99662 1.00000
  Dy2 Dy 0.66500 0.33500 0.00338 1.00000
  Er1 Er 0.81485 0.18515 0.66505 1.00000
  Er2 Er 0.18515 0.81485 0.33495 1.00000
  Er3 Er 0.51886 0.48114 0.33099 1.00000
  Er4 Er 0.48114 0.51886 0.66901 1.00000
  Tm1 Tm 0.85268 0.14732 0.33481 1.00000
  Tm2 Tm 0.14732 0.85268 0.66519 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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