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TbDy2Er5Th

Alexandria ALEX

Alex-ID: agm005167440 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbDy2Er5Th
Alex-ID
agm005167440
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
583.30
ų
Cell a
5.6566
Å
Cell b
11.0481
Å
Cell c
9.6554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Er5Th
Tb
2.00 · 11.1%
Dy
4.00 · 22.2%
Er
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
0.1664
eV/atom
Corrected total energy
-85.1570
eV
Raw total energy
-85.1570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
25.6987
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

TbDy5 Tb(DyEr3)2 Tb2DyEr6 Er2Th

Computed at

2023-01-19 13:51:09.349194

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: agm005167440).

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 agm005167440
data_agm005167440
_cell_length_a     5.65657
_cell_length_b     11.04809
_cell_length_c     9.65541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83271
_cell_volume       583.30084
_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 0.80913 0.61825 0.51784 1.00000
  Tb2 Tb 0.19087 0.38175 0.01784 1.00000
  Dy1 Dy 0.88509 0.77018 0.82871 1.00000
  Dy2 Dy 0.13021 0.26043 0.71087 1.00000
  Dy3 Dy 0.11491 0.22982 0.32871 1.00000
  Dy4 Dy 0.86979 0.73957 0.21087 1.00000
  Er1 Er 0.39783 0.79565 0.04084 1.00000
  Er2 Er 0.72929 0.45858 0.82602 1.00000
  Er3 Er 0.46928 0.93856 0.74117 1.00000
  Er4 Er 0.30545 0.61090 0.71734 1.00000
  Er5 Er 0.98566 0.97131 0.51859 1.00000
  Er6 Er 0.60217 0.20435 0.54084 1.00000
  Er7 Er 0.27071 0.54142 0.32602 1.00000
  Er8 Er 0.53072 0.06144 0.24117 1.00000
  Er9 Er 0.69455 0.38910 0.21734 1.00000
  Er10 Er 0.01434 0.02869 0.01859 1.00000
  Th1 Th 0.59451 0.18901 0.92259 1.00000
  Th2 Th 0.40549 0.81099 0.42259 1.00000
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