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TbY11

Alexandria ALEX

Alex-ID: agm017260178 · Space group: Imm2 (#44)

Basic Information

Formula
TbY11
Alex-ID
agm017260178
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
392.04
ų
Cell a
8.4881
Å
Cell b
8.4881
Å
Cell c
8.4881
Å
α angle
136.28
°
β angle
99.67
°
γ angle
96.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY11
Tb
1.00 · 8.3%
Y
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-75.7243
eV
Raw total energy
-75.7243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
23.3616
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

TbY15 Tb2Y7

Computed at

2025-02-03 08:54:22

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: agm017260178).

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 agm017260178
data_agm017260178
_cell_length_a     8.48808
_cell_length_b     8.48808
_cell_length_c     8.48808
_cell_angle_alpha  136.28111
_cell_angle_beta   99.66650
_cell_angle_gamma  96.27771
_cell_volume       392.03546
_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 0.50000 0.33374 0.83374 1.00000
  Y1 Y 0.66659 0.83397 0.50056 1.00000
  Y2 Y 0.16669 0.33328 0.49997 1.00000
  Y3 Y 0.33341 0.83397 0.16739 1.00000
  Y4 Y 0.83331 0.33328 0.16658 1.00000
  Y5 Y 0.91578 0.75027 0.16681 1.00000
  Y6 Y 0.58346 0.75027 0.83449 1.00000
  Y7 Y 0.08422 0.25104 0.83449 1.00000
  Y8 Y 0.41654 0.25104 0.16681 1.00000
  Y9 Y 0.25004 0.75218 0.50214 1.00000
  Y10 Y 0.74996 0.25210 0.50214 1.00000
  Y11 Y 0.00000 0.83329 0.83329 1.00000
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