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Dy(Er4Tm3)2

Alexandria ALEX

Alex-ID: agm006006802 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Dy(Er4Tm3)2
Alex-ID
agm006006802
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
475.95
ų
Cell a
6.4168
Å
Cell b
9.2545
Å
Cell c
9.2545
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Er4Tm3)2
Dy
1.00 · 6.7%
Er
8.00 · 53.3%
Tm
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2542
eV/atom
Formation energy
0.2455
eV/atom
Corrected total energy
-64.2538
eV
Raw total energy
-64.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0220
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_209_spg147

Decomposition

Er2Tm ErTm2 Dy7Er2

Computed at

2023-08-31 03:29:16.937552

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: agm006006802).

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 agm006006802
data_agm006006802
_cell_length_a     6.41684
_cell_length_b     9.25453
_cell_length_c     9.25453
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       475.94897
_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 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.90277 0.97543 0.31245 1.00000
  Er2 Er 0.90277 0.68755 0.66299 1.00000
  Er3 Er 0.90277 0.33701 0.02457 1.00000
  Er4 Er 0.09723 0.02457 0.68755 1.00000
  Er5 Er 0.09723 0.31245 0.33701 1.00000
  Er6 Er 0.09723 0.66299 0.97543 1.00000
  Er7 Er 0.82940 0.33333 0.66667 1.00000
  Er8 Er 0.17060 0.66667 0.33333 1.00000
  Tm1 Tm 0.59175 0.68052 0.09495 1.00000
  Tm2 Tm 0.59175 0.90505 0.58556 1.00000
  Tm3 Tm 0.59175 0.41444 0.31948 1.00000
  Tm4 Tm 0.40825 0.31948 0.90505 1.00000
  Tm5 Tm 0.40825 0.09495 0.41444 1.00000
  Tm6 Tm 0.40825 0.58556 0.68052 1.00000
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