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Tb4Y7Ho

Alexandria ALEX

Alex-ID: agm003665572 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Y7Ho
Alex-ID
agm003665572
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.15
ų
Cell a
5.8784
Å
Cell b
11.6387
Å
Cell c
6.7214
Å
α angle
83.40
°
β angle
64.07
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y7Ho
Tb
4.00 · 33.3%
Y
7.00 · 58.3%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2996
eV/atom
Formation energy
0.2946
eV/atom
Corrected total energy
-64.8138
eV
Raw total energy
-64.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.6738
Total magnetisation
0.4525
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb2Y7 Tb5Y Y5Ho

Computed at

2022-04-20 19:00:18.133765

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: agm003665572).

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 agm003665572
data_agm003665572
_cell_length_a     5.87844
_cell_length_b     11.63874
_cell_length_c     6.72136
_cell_angle_alpha  83.40197
_cell_angle_beta   64.06859
_cell_angle_gamma  75.37228
_cell_volume       400.14989
_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 0.64148 0.22435 0.49269 1.00000
  Tb2 Tb 0.35852 0.77565 0.50731 1.00000
  Tb3 Tb 0.76617 0.67489 0.79277 1.00000
  Tb4 Tb 0.23383 0.32511 0.20723 1.00000
  Y1 Y 0.78858 0.92382 0.49902 1.00000
  Y2 Y 0.21142 0.07618 0.50098 1.00000
  Y3 Y 0.06477 0.68515 0.18531 1.00000
  Y4 Y 0.93523 0.31485 0.81469 1.00000
  Y5 Y 0.36693 0.49791 0.76822 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63307 0.50209 0.23178 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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