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TbY3Er7

Alexandria ALEX

Alex-ID: agm005974530 · Space group: P2/m (#10)

Basic Information

Formula
TbY3Er7
Alex-ID
agm005974530
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
352.50
ų
Cell a
5.4911
Å
Cell b
9.8851
Å
Cell c
8.8548
Å
α angle
106.16
°
β angle
128.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Er7
Tb
1.00 · 9.1%
Y
3.00 · 27.3%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.1623
eV/atom
Corrected total energy
-54.1761
eV
Raw total energy
-54.1761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5576
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2023-08-13 00:09:15.757222

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: agm005974530).

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 agm005974530
data_agm005974530
_cell_length_a     5.49105
_cell_length_b     9.88510
_cell_length_c     8.85483
_cell_angle_alpha  106.15846
_cell_angle_beta   128.33265
_cell_angle_gamma  89.99748
_cell_volume       352.50241
_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 0.50000 0.50000 1.00000
  Y1 Y 0.27940 0.00096 0.77961 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.72060 0.99904 0.22039 1.00000
  Er1 Er 0.91374 0.83060 0.91375 1.00000
  Er2 Er 0.85523 0.70805 0.35509 1.00000
  Er3 Er 0.67911 0.35863 0.17912 1.00000
  Er4 Er 0.32089 0.64137 0.82088 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.14477 0.29195 0.64491 1.00000
  Er7 Er 0.08626 0.16940 0.08625 1.00000
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