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DyEr2(TmCu2)3

Alexandria ALEX

Alex-ID: agm044889944 · Space group: Immm (#71)

Basic Information

Formula
DyEr2(TmCu2)3
Alex-ID
agm044889944
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
242.49
ų
Cell a
8.4128
Å
Cell b
8.4128
Å
Cell c
8.4128
Å
α angle
146.51
°
β angle
131.85
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2(TmCu2)3
Dy
1.00 · 8.3%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.2492
eV/atom
Corrected total energy
-55.0935
eV
Raw total energy
-55.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.5515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

ErTm2Cu3 Er2TmCu3 DyCu

Computed at

2025-01-22 10:57:05

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: agm044889944).

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 agm044889944
data_agm044889944
_cell_length_a     8.41285
_cell_length_b     8.41285
_cell_length_c     8.41285
_cell_angle_alpha  146.51499
_cell_angle_beta   131.84750
_cell_angle_gamma  59.92187
_cell_volume       242.49288
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33317 0.33317 0.00000 1.00000
  Er2 Er 0.66683 0.66683 0.00000 1.00000
  Tm1 Tm 0.16670 0.66670 0.50000 1.00000
  Tm2 Tm 0.83330 0.33330 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.41872 0.16746 0.25126 1.00000
  Cu2 Cu 0.25295 0.50000 0.75295 1.00000
  Cu3 Cu 0.58128 0.83254 0.74874 1.00000
  Cu4 Cu 0.08380 0.83254 0.25126 1.00000
  Cu5 Cu 0.74705 0.50000 0.24705 1.00000
  Cu6 Cu 0.91620 0.16746 0.74874 1.00000
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