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Tb3(DyEr2)2

Alexandria ALEX

Alex-ID: agm003333792 · Space group: C2/c (#15)

Basic Information

Formula
Tb3(DyEr2)2
Alex-ID
agm003333792
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
557.63
ų
Cell a
6.0529
Å
Cell b
11.1517
Å
Cell c
11.1517
Å
α angle
61.85
°
β angle
62.28
°
γ angle
62.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyEr2)2
Tb
6.00 · 33.3%
Dy
4.00 · 22.2%
Er
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-80.8462
eV
Raw total energy
-80.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2022-01-30 05:47:48.456356

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: agm003333792).

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 agm003333792
data_agm003333792
_cell_length_a     6.05292
_cell_length_b     11.15171
_cell_length_c     11.15171
_cell_angle_alpha  61.84790
_cell_angle_beta   62.27631
_cell_angle_gamma  62.27632
_cell_volume       557.62749
_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
  Tb1 Tb 0.75643 0.06876 0.26329 1.00000
  Tb2 Tb 0.74357 0.73671 0.93124 1.00000
  Tb3 Tb 0.24357 0.93124 0.73671 1.00000
  Tb4 Tb 0.25643 0.26329 0.06876 1.00000
  Tb5 Tb 0.25000 0.59693 0.40307 1.00000
  Tb6 Tb 0.75000 0.40307 0.59693 1.00000
  Dy1 Dy 0.42211 0.23731 0.52011 1.00000
  Dy2 Dy 0.07789 0.47989 0.76270 1.00000
  Dy3 Dy 0.57789 0.76269 0.47989 1.00000
  Dy4 Dy 0.92211 0.52011 0.23730 1.00000
  Er1 Er 0.42242 0.90542 0.18690 1.00000
  Er2 Er 0.07758 0.81310 0.09458 1.00000
  Er3 Er 0.57758 0.09458 0.81310 1.00000
  Er4 Er 0.92242 0.18690 0.90542 1.00000
  Er5 Er 0.08045 0.14598 0.42571 1.00000
  Er6 Er 0.41955 0.57429 0.85402 1.00000
  Er7 Er 0.91955 0.85402 0.57429 1.00000
  Er8 Er 0.58045 0.42571 0.14598 1.00000
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