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Tb3(YEr)2

Alexandria ALEX

Alex-ID: agm009596088 · Space group: P-1 (#2)

Basic Information

Formula
Tb3(YEr)2
Alex-ID
agm009596088
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.21
ų
Cell a
6.1470
Å
Cell b
6.1488
Å
Cell c
6.1474
Å
α angle
99.61
°
β angle
99.65
°
γ angle
99.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YEr)2
Tb
3.00 · 42.9%
Y
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-35.7837
eV
Raw total energy
-35.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8757
Total magnetisation
0.0090
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Tb3(YEr2)2 Tb5Y Y5Er

Computed at

2024-05-10 20:26:39.287232

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: agm009596088).

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 agm009596088
data_agm009596088
_cell_length_a     6.14696
_cell_length_b     6.14878
_cell_length_c     6.14741
_cell_angle_alpha  99.60769
_cell_angle_beta   99.64863
_cell_angle_gamma  99.67310
_cell_volume       221.21021
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.57257 0.14203 0.28568 1.00000
  Tb3 Tb 0.42743 0.85797 0.71432 1.00000
  Y1 Y 0.71355 0.42885 0.85568 1.00000
  Y2 Y 0.28645 0.57115 0.14432 1.00000
  Er1 Er 0.14163 0.28444 0.57024 1.00000
  Er2 Er 0.85837 0.71556 0.42976 1.00000
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