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Tb2Y2Er2Tm

Alexandria ALEX

Alex-ID: agm017797436 · Space group: P3m1 (#156)

Basic Information

Formula
Tb2Y2Er2Tm
Alex-ID
agm017797436
Elements
4
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
219.77
ų
Cell a
3.5689
Å
Cell b
3.5689
Å
Cell c
19.9217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y2Er2Tm
Tb
2.00 · 28.6%
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-35.7306
eV
Raw total energy
-35.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.3323
Total magnetisation
0.0144
μB

Additional Information

Prototype ID

AB2C2D2_48_spg164

Decomposition

Tb5Y Er2Tm Y5Er ErTm2

Computed at

2025-01-25 09:19:57

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: agm017797436).

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 agm017797436
data_agm017797436
_cell_length_a     3.56894
_cell_length_b     3.56894
_cell_length_c     19.92174
_cell_angle_alpha  90.00177
_cell_angle_beta   89.99823
_cell_angle_gamma  119.99142
_cell_volume       219.77295
_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 0.52234 0.47766 0.64091 1.00000
  Tb2 Tb 0.52255 0.47745 0.35843 1.00000
  Y1 Y 0.85529 0.14471 0.92840 1.00000
  Y2 Y 0.18859 0.81141 0.07257 1.00000
  Er1 Er 0.85517 0.14483 0.21551 1.00000
  Er2 Er 0.18913 0.81087 0.78487 1.00000
  Tm1 Tm 0.85607 0.14393 0.49931 1.00000
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