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Tb2Dy2Ho7

Alexandria ALEX

Alex-ID: agm005568630 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy2Ho7
Alex-ID
agm005568630
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.91
ų
Cell a
6.0053
Å
Cell b
11.0730
Å
Cell c
7.9570
Å
α angle
45.91
°
β angle
106.01
°
γ angle
113.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Ho7
Tb
2.00 · 18.2%
Dy
2.00 · 18.2%
Ho
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
0.1611
eV/atom
Corrected total energy
-48.7502
eV
Raw total energy
-48.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9859
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Tb2DyHo6 Dy2Ho7 TbDy5

Computed at

2023-06-05 03:11:30.471906

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: agm005568630).

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 agm005568630
data_agm005568630
_cell_length_a     6.00534
_cell_length_b     11.07295
_cell_length_c     7.95703
_cell_angle_alpha  45.90927
_cell_angle_beta   106.00772
_cell_angle_gamma  113.34912
_cell_volume       348.91100
_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 0.50000 0.78479 0.43043 1.00000
  Tb2 Tb 0.50000 0.21521 0.56957 1.00000
  Dy1 Dy 0.19497 0.40942 1.00000 1.00000
  Dy2 Dy 0.80503 0.59058 0.00000 1.00000
  Ho1 Ho 0.82457 0.58924 0.47368 1.00000
  Ho2 Ho 0.17543 0.93708 0.47368 1.00000
  Ho3 Ho 0.17543 0.41076 0.52632 1.00000
  Ho4 Ho 0.82457 0.06292 0.52632 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Ho6 Ho 0.41687 0.76843 1.00000 1.00000
  Ho7 Ho 0.58313 0.23157 0.00000 1.00000
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