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Tb2Y3Er7

Alexandria ALEX

Alex-ID: agm005603516 · Space group: P2/m (#10)

Basic Information

Formula
Tb2Y3Er7
Alex-ID
agm005603516
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
403.47
ų
Cell a
5.4776
Å
Cell b
6.1345
Å
Cell c
12.0175
Å
α angle
92.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y3Er7
Tb
2.00 · 16.7%
Y
3.00 · 25.0%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3242
eV/atom
Formation energy
0.3184
eV/atom
Corrected total energy
-56.7734
eV
Raw total energy
-56.7734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
19.4207
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2023-06-13 18:39:16.160125

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: agm005603516).

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 agm005603516
data_agm005603516
_cell_length_a     5.47756
_cell_length_b     6.13454
_cell_length_c     12.01752
_cell_angle_alpha  92.36695
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99998
_cell_volume       403.47218
_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 0.60025 0.28053 1.00000
  Tb2 Tb 0.50000 0.39975 0.71947 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.94798 0.33768 1.00000
  Y3 Y 1.00000 0.05202 0.66232 1.00000
  Er1 Er 0.50000 0.23296 0.45323 1.00000
  Er2 Er 0.50000 0.76704 0.54677 1.00000
  Er3 Er 1.00000 0.43286 0.17847 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Er5 Er 0.00000 0.56714 0.82153 1.00000
  Er6 Er 0.50000 0.91846 0.83385 1.00000
  Er7 Er 0.50000 0.08154 0.16615 1.00000
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