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Dy5(Er6Tm)2

Alexandria ALEX

Alex-ID: agm005665036 · Space group: P-1 (#2)

Basic Information

Formula
Dy5(Er6Tm)2
Alex-ID
agm005665036
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
586.87
ų
Cell a
6.4161
Å
Cell b
8.7662
Å
Cell c
11.7232
Å
α angle
115.27
°
β angle
98.99
°
γ angle
81.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(Er6Tm)2
Dy
5.00 · 26.3%
Er
12.00 · 63.2%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-84.9721
eV
Raw total energy
-84.9721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Dy5Er4 Dy7Er2 Er5Tm

Computed at

2023-06-23 07:11:24.843497

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: agm005665036).

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 agm005665036
data_agm005665036
_cell_length_a     6.41609
_cell_length_b     8.76622
_cell_length_c     11.72316
_cell_angle_alpha  115.26613
_cell_angle_beta   98.99394
_cell_angle_gamma  81.84254
_cell_volume       586.86867
_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 0.48610 0.67288 0.78094 1.00000
  Dy2 Dy 0.19633 0.70875 0.19595 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.80367 0.29125 0.80405 1.00000
  Dy5 Dy 0.51390 0.32712 0.21906 1.00000
  Er1 Er 0.94688 0.11173 0.26831 1.00000
  Er2 Er 0.03251 0.62935 0.86938 1.00000
  Er3 Er 0.66511 0.70602 0.07704 1.00000
  Er4 Er 0.22228 0.55807 0.45910 1.00000
  Er5 Er 0.70236 0.68859 0.36088 1.00000
  Er6 Er 0.52438 0.93814 0.63801 1.00000
  Er7 Er 0.47562 0.06186 0.36199 1.00000
  Er8 Er 0.77772 0.44193 0.54090 1.00000
  Er9 Er 0.29764 0.31141 0.63912 1.00000
  Er10 Er 0.96749 0.37065 0.13062 1.00000
  Er11 Er 0.33489 0.29398 0.92296 1.00000
  Er12 Er 0.05312 0.88827 0.73169 1.00000
  Tm1 Tm 0.73647 0.01461 0.96081 1.00000
  Tm2 Tm 0.26353 0.98539 0.03919 1.00000
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