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Dy2ErTm7

Alexandria ALEX

Alex-ID: agm005852017 · Space group: C2/m (#12)

Basic Information

Formula
Dy2ErTm7
Alex-ID
agm005852017
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.05
ų
Cell a
5.4759
Å
Cell b
8.8629
Å
Cell c
9.9123
Å
α angle
125.80
°
β angle
73.94
°
γ angle
128.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErTm7
Dy
2.00 · 20.0%
Er
1.00 · 10.0%
Tm
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-44.4994
eV
Raw total energy
-44.4994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
20.5942
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C7_357_spg12

Decomposition

ErTm5 Dy5Tm DyTm5

Computed at

2023-07-25 21:24:29.486821

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: agm005852017).

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 agm005852017
data_agm005852017
_cell_length_a     5.47585
_cell_length_b     8.86288
_cell_length_c     9.91232
_cell_angle_alpha  125.80285
_cell_angle_beta   73.94040
_cell_angle_gamma  128.16049
_cell_volume       304.05011
_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 0.35760 0.57018 0.42504 1.00000
  Dy2 Dy 0.64240 0.42982 0.57496 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.14456 0.93231 0.57580 1.00000
  Tm2 Tm 0.85544 0.06769 0.42420 1.00000
  Tm3 Tm 0.20022 0.60164 0.80281 1.00000
  Tm4 Tm 0.79978 0.39836 0.19719 1.00000
  Tm5 Tm 0.29695 0.89455 0.19504 1.00000
  Tm6 Tm 0.70305 0.10545 0.80496 1.00000
  Tm7 Tm 0.50000 0.50000 0.00000 1.00000
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