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Dy4ErTm3

Alexandria ALEX

Alex-ID: agm014201639 · Space group: C2/m (#12)

Basic Information

Formula
Dy4ErTm3
Alex-ID
agm014201639
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.14
ų
Cell a
11.8866
Å
Cell b
11.8866
Å
Cell c
6.0985
Å
α angle
75.14
°
β angle
104.86
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4ErTm3
Dy
4.00 · 50.0%
Er
1.00 · 12.5%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-36.3733
eV
Raw total energy
-36.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
9.9181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_436_spg65

Decomposition

Dy7Er2 ErTm5 Dy5Tm

Computed at

2025-01-17 22:17:21

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: agm014201639).

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 agm014201639
data_agm014201639
_cell_length_a     11.88663
_cell_length_b     11.88663
_cell_length_c     6.09847
_cell_angle_alpha  75.13685
_cell_angle_beta   104.86315
_cell_angle_gamma  162.93971
_cell_volume       244.14163
_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 0.37545 0.62455 0.71043 1.00000
  Dy2 Dy 0.62455 0.37545 0.28957 1.00000
  Dy3 Dy 0.25043 0.74957 0.25008 1.00000
  Dy4 Dy 0.74957 0.25043 0.74992 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.12439 0.87561 0.78945 1.00000
  Tm3 Tm 0.87561 0.12439 0.21055 1.00000
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