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Tb7(HoSc)2

Alexandria ALEX

Alex-ID: agm011396397 · Space group: P-1 (#2)

Basic Information

Formula
Tb7(HoSc)2
Alex-ID
agm011396397
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
333.60
ų
Cell a
6.0654
Å
Cell b
6.0661
Å
Cell c
9.2523
Å
α angle
96.28
°
β angle
90.13
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7(HoSc)2
Tb
7.00 · 63.6%
Ho
2.00 · 18.2%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-53.8310
eV
Raw total energy
-53.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_264_spg12

Decomposition

Tb5Ho Tb2Ho Tb2HoSc5

Computed at

2024-05-15 13:24:57.564595

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: agm011396397).

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 agm011396397
data_agm011396397
_cell_length_a     6.06538
_cell_length_b     6.06612
_cell_length_c     9.25233
_cell_angle_alpha  96.28152
_cell_angle_beta   90.13195
_cell_angle_gamma  99.57121
_cell_volume       333.59685
_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 0.91114 0.45248 0.81261 1.00000
  Tb2 Tb 0.63320 0.82006 0.27793 1.00000
  Tb3 Tb 0.08886 0.54752 0.18739 1.00000
  Tb4 Tb 0.36680 0.17994 0.72207 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Tb6 Tb 0.18305 0.09705 0.36751 1.00000
  Tb7 Tb 0.81695 0.90295 0.63249 1.00000
  Ho1 Ho 0.54627 0.27404 0.09292 1.00000
  Ho2 Ho 0.45373 0.72596 0.90708 1.00000
  Sc1 Sc 0.72828 0.36733 0.45561 1.00000
  Sc2 Sc 0.27172 0.63267 0.54439 1.00000
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