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Dy12Er2Tm5

Alexandria ALEX

Alex-ID: agm005665058 · Space group: P-1 (#2)

Basic Information

Formula
Dy12Er2Tm5
Alex-ID
agm005665058
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
592.76
ų
Cell a
6.4264
Å
Cell b
11.5892
Å
Cell c
11.7946
Å
α angle
113.89
°
β angle
81.26
°
γ angle
131.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Er2Tm5
Dy
12.00 · 63.2%
Er
2.00 · 10.5%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
0.0904
eV/atom
Corrected total energy
-85.0112
eV
Raw total energy
-85.0112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7918
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Dy7Er2 ErTm5 Dy5Tm

Computed at

2023-06-23 07:02:22.243519

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: agm005665058).

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 agm005665058
data_agm005665058
_cell_length_a     6.42640
_cell_length_b     11.58920
_cell_length_c     11.79457
_cell_angle_alpha  113.88723
_cell_angle_beta   81.26072
_cell_angle_gamma  131.50313
_cell_volume       592.76342
_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 0.16754 0.11157 0.26836 1.00000
  Dy2 Dy 0.03372 0.70203 0.07530 1.00000
  Dy3 Dy 0.60079 0.63084 0.86976 1.00000
  Dy4 Dy 0.98512 0.68925 0.35745 1.00000
  Dy5 Dy 0.33202 0.55541 0.45909 1.00000
  Dy6 Dy 0.40870 0.93494 0.63685 1.00000
  Dy7 Dy 0.59130 0.06506 0.36315 1.00000
  Dy8 Dy 0.01488 0.31075 0.64255 1.00000
  Dy9 Dy 0.66798 0.44459 0.54091 1.00000
  Dy10 Dy 0.96628 0.29797 0.92470 1.00000
  Dy11 Dy 0.39921 0.36916 0.13024 1.00000
  Dy12 Dy 0.83246 0.88843 0.73164 1.00000
  Er1 Er 0.71722 0.98242 0.04014 1.00000
  Er2 Er 0.28278 0.01758 0.95986 1.00000
  Tm1 Tm 0.18255 0.67217 0.78306 1.00000
  Tm2 Tm 0.51503 0.71068 0.20033 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.48497 0.28932 0.79967 1.00000
  Tm5 Tm 0.81745 0.32783 0.21694 1.00000
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