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TbY2Er3

Alexandria ALEX

Alex-ID: agm020220179 · Space group: Pm (#6)

Basic Information

Formula
TbY2Er3
Alex-ID
agm020220179
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
380.44
ų
Cell a
3.6399
Å
Cell b
8.4346
Å
Cell c
12.3917
Å
α angle
90.21
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2Er3
Tb
2.00 · 16.7%
Y
4.00 · 33.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-62.0420
eV
Raw total energy
-62.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
19.5039
Total magnetisation
0.0449
μB

Additional Information

Prototype ID

AB2C3_5981_spg10

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2025-04-14 15:50:03

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: agm020220179).

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 agm020220179
data_agm020220179
_cell_length_a     3.63994
_cell_length_b     8.43457
_cell_length_c     12.39167
_cell_angle_alpha  90.21009
_cell_angle_beta   90.00030
_cell_angle_gamma  89.99222
_cell_volume       380.43825
_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 0.00010 0.45428 0.97159 1.00000
  Tb2 Tb 0.00008 0.02195 0.03665 1.00000
  Y1 Y 0.00017 0.98394 0.33441 1.00000
  Y2 Y 0.50005 0.76469 0.83175 1.00000
  Y3 Y 0.50017 0.29963 0.19323 1.00000
  Y4 Y 0.99982 0.02582 0.62971 1.00000
  Er1 Er 0.50007 0.72363 0.13139 1.00000
  Er2 Er 0.49993 0.17200 0.83435 1.00000
  Er3 Er 0.49992 0.30084 0.47249 1.00000
  Er4 Er 0.99988 0.45001 0.69217 1.00000
  Er5 Er 0.49984 0.72206 0.53775 1.00000
  Er6 Er 0.99998 0.58116 0.33451 1.00000
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