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Tb12Dy5Ho2

Alexandria ALEX

Alex-ID: agm005667960 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Dy5Ho2
Alex-ID
agm005667960
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
607.81
ų
Cell a
6.7376
Å
Cell b
9.9262
Å
Cell c
11.0882
Å
α angle
106.70
°
β angle
89.04
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Dy5Ho2
Tb
12.00 · 63.2%
Dy
5.00 · 26.3%
Ho
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
0.1139
eV/atom
Corrected total energy
-85.6000
eV
Raw total energy
-85.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_512_spg2

Decomposition

Tb4DyHo TbDy5 Tb5Dy

Computed at

2023-06-26 12:59:34.524069

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: agm005667960).

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 agm005667960
data_agm005667960
_cell_length_a     6.73756
_cell_length_b     9.92619
_cell_length_c     11.08816
_cell_angle_alpha  106.70162
_cell_angle_beta   89.03724
_cell_angle_gamma  120.00931
_cell_volume       607.81307
_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 0.80295 0.90493 0.12711 1.00000
  Tb2 Tb 0.08982 0.66759 0.78713 1.00000
  Tb3 Tb 0.65136 0.74430 0.76704 1.00000
  Tb4 Tb 0.09791 0.74069 0.28440 1.00000
  Tb5 Tb 0.51964 0.65251 0.29949 1.00000
  Tb6 Tb 0.39812 0.88274 0.59348 1.00000
  Tb7 Tb 0.60188 0.11726 0.40652 1.00000
  Tb8 Tb 0.90209 0.25931 0.71560 1.00000
  Tb9 Tb 0.48036 0.34749 0.70051 1.00000
  Tb10 Tb 0.91018 0.33241 0.21287 1.00000
  Tb11 Tb 0.34864 0.25570 0.23295 1.00000
  Tb12 Tb 0.19705 0.09507 0.87289 1.00000
  Dy1 Dy 0.21105 0.44649 0.50710 1.00000
  Dy2 Dy 0.26653 0.52001 0.98844 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.73347 0.47999 0.01156 1.00000
  Dy5 Dy 0.78895 0.55351 0.49290 1.00000
  Ho1 Ho 0.69128 0.08816 0.92302 1.00000
  Ho2 Ho 0.30872 0.91184 0.07698 1.00000
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