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Tb4Y5Ho3

Alexandria ALEX

Alex-ID: agm005695527 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Y5Ho3
Alex-ID
agm005695527
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
381.26
ų
Cell a
7.1151
Å
Cell b
11.2402
Å
Cell c
12.8166
Å
α angle
151.28
°
β angle
56.33
°
γ angle
129.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y5Ho3
Tb
4.00 · 33.3%
Y
5.00 · 41.7%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-64.3285
eV
Raw total energy
-64.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
16.2553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Tb2Ho Y5Ho

Computed at

2023-06-29 14:15:31.959316

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: agm005695527).

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 agm005695527
data_agm005695527
_cell_length_a     7.11507
_cell_length_b     11.24019
_cell_length_c     12.81664
_cell_angle_alpha  151.28078
_cell_angle_beta   56.33270
_cell_angle_gamma  129.27894
_cell_volume       381.25594
_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 0.91765 0.83367 0.66640 1.00000
  Tb2 Tb 0.83504 0.66824 0.83320 1.00000
  Tb3 Tb 0.16496 0.33176 0.16680 1.00000
  Tb4 Tb 0.08235 0.16633 0.33360 1.00000
  Y1 Y 0.33367 0.66511 0.83139 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.75054 0.49966 0.99957 1.00000
  Y4 Y 0.24946 0.50034 0.00043 1.00000
  Y5 Y 0.66633 0.33489 0.16861 1.00000
  Ho1 Ho 0.58290 0.16591 0.33324 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.41710 0.83409 0.66676 1.00000
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