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TbY7Fe3

Alexandria ALEX

Alex-ID: agm012815422 · Space group: Cm (#8)

Basic Information

Formula
TbY7Fe3
Alex-ID
agm012815422
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
298.61
ų
Cell a
7.3473
Å
Cell b
7.3473
Å
Cell c
9.2579
Å
α angle
51.26
°
β angle
51.26
°
γ angle
59.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY7Fe3
Tb
1.00 · 9.1%
Y
7.00 · 63.6%
Fe
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-73.9421
eV
Raw total energy
-73.9421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
12.5247
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

TbY15 Tb2Y7 YFe2

Computed at

2024-06-24 11:55:22.193788

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: agm012815422).

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 agm012815422
data_agm012815422
_cell_length_a     7.34729
_cell_length_b     7.34729
_cell_length_c     9.25793
_cell_angle_alpha  51.26369
_cell_angle_beta   51.26369
_cell_angle_gamma  59.56995
_cell_volume       298.61056
_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 0.73406 0.73406 0.60988 1.00000
  Y1 Y 0.33813 0.33813 0.91829 1.00000
  Y2 Y 0.30007 0.30007 0.58766 1.00000
  Y3 Y 0.87602 0.87602 0.91102 1.00000
  Y4 Y 0.29394 0.79093 0.09011 1.00000
  Y5 Y 0.79093 0.29394 0.09011 1.00000
  Y6 Y 0.36481 0.88232 0.40537 1.00000
  Y7 Y 0.88232 0.36481 0.40537 1.00000
  Fe1 Fe 0.02433 0.02433 0.32337 1.00000
  Fe2 Fe 0.64048 0.02924 0.72068 1.00000
  Fe3 Fe 0.02924 0.64048 0.72068 1.00000
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