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Tb3Y2

Alexandria ALEX

Alex-ID: agm010141990 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3Y2
Alex-ID
agm010141990
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.82
ų
Cell a
9.6085
Å
Cell b
9.6085
Å
Cell c
5.6841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y2
Tb
6.00 · 60.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-53.5508
eV
Raw total energy
-53.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.5877
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B3_770_spg15

Decomposition

Tb2Y7 Tb5Y

Computed at

2024-05-06 00:07:23.899044

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: agm010141990).

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 agm010141990
data_agm010141990
_cell_length_a     9.60854
_cell_length_b     9.60854
_cell_length_c     5.68409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.75930
_cell_volume       324.81997
_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 0.36505 0.96411 0.25000 1.00000
  Tb2 Tb 0.63495 0.03589 0.75000 1.00000
  Tb3 Tb 0.03589 0.63495 0.75000 1.00000
  Tb4 Tb 0.96411 0.36505 0.25000 1.00000
  Tb5 Tb 0.83443 0.83443 0.75000 1.00000
  Tb6 Tb 0.16557 0.16557 0.25000 1.00000
  Y1 Y 0.23277 0.43284 0.75000 1.00000
  Y2 Y 0.76723 0.56716 0.25000 1.00000
  Y3 Y 0.43284 0.23277 0.75000 1.00000
  Y4 Y 0.56716 0.76723 0.25000 1.00000
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