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Tb4Dy2Ho7

Alexandria ALEX

Alex-ID: agm005643195 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Dy2Ho7
Alex-ID
agm005643195
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
404.12
ų
Cell a
7.8872
Å
Cell b
9.3453
Å
Cell c
6.1060
Å
α angle
96.18
°
β angle
97.43
°
γ angle
65.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy2Ho7
Tb
4.00 · 30.8%
Dy
2.00 · 15.4%
Ho
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-59.5303
eV
Raw total energy
-59.5303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_85_spg2

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2023-06-15 09:44:56.909931

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: agm005643195).

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 agm005643195
data_agm005643195
_cell_length_a     7.88721
_cell_length_b     9.34526
_cell_length_c     6.10596
_cell_angle_alpha  96.18027
_cell_angle_beta   97.43406
_cell_angle_gamma  65.11172
_cell_volume       404.12164
_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 0.07723 0.15389 0.53815 1.00000
  Tb2 Tb 0.92277 0.84611 0.46185 1.00000
  Tb3 Tb 0.61494 0.23094 0.30774 1.00000
  Tb4 Tb 0.38506 0.76906 0.69226 1.00000
  Dy1 Dy 0.69238 0.38455 0.84625 1.00000
  Dy2 Dy 0.30762 0.61545 0.15375 1.00000
  Ho1 Ho 0.84621 0.69201 0.92320 1.00000
  Ho2 Ho 0.15379 0.30799 0.07680 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.53842 0.07683 0.76936 1.00000
  Ho5 Ho 0.46158 0.92317 0.23064 1.00000
  Ho6 Ho 0.76956 0.53859 0.38445 1.00000
  Ho7 Ho 0.23044 0.46141 0.61555 1.00000
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