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Tb5YEr2

Alexandria ALEX

Alex-ID: agm017183793 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb5YEr2
Alex-ID
agm017183793
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,009.96
ų
Cell a
7.1320
Å
Cell b
11.4863
Å
Cell c
12.3286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5YEr2
Tb
20.00 · 62.5%
Y
4.00 · 12.5%
Er
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-154.8835
eV
Raw total energy
-154.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
42.0013
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Tb5Er4 Tb3(YEr2)2 Tb5Y

Computed at

2025-01-07 06:47:58

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: agm017183793).

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 agm017183793
data_agm017183793
_cell_length_a     7.13197
_cell_length_b     11.48627
_cell_length_c     12.32864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1009.95903
_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 0.24907 0.25022 0.83357 1.00000
  Tb2 Tb 0.24907 0.74978 0.16643 1.00000
  Tb3 Tb 0.75093 0.75022 0.66643 1.00000
  Tb4 Tb 0.75093 0.24978 0.33357 1.00000
  Tb5 Tb 0.75093 0.74978 0.16643 1.00000
  Tb6 Tb 0.75093 0.25022 0.83357 1.00000
  Tb7 Tb 0.24907 0.24978 0.33357 1.00000
  Tb8 Tb 0.24907 0.75022 0.66643 1.00000
  Tb9 Tb 0.50000 0.00024 0.74944 1.00000
  Tb10 Tb 0.50000 0.99976 0.25056 1.00000
  Tb11 Tb 0.50000 0.50024 0.75056 1.00000
  Tb12 Tb 0.50000 0.49976 0.24944 1.00000
  Tb13 Tb 0.00000 0.00024 0.74932 1.00000
  Tb14 Tb 0.00000 0.99976 0.25068 1.00000
  Tb15 Tb 0.00000 0.50024 0.75068 1.00000
  Tb16 Tb 0.00000 0.49976 0.24932 1.00000
  Tb17 Tb 0.24888 0.00000 0.00000 1.00000
  Tb18 Tb 0.75112 0.50000 0.50000 1.00000
  Tb19 Tb 0.75112 0.00000 0.00000 1.00000
  Tb20 Tb 0.24888 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.24960 0.58336 1.00000
  Y2 Y 0.50000 0.75040 0.41664 1.00000
  Y3 Y 0.50000 0.74960 0.91664 1.00000
  Y4 Y 0.50000 0.25040 0.08336 1.00000
  Er1 Er 0.00000 0.25047 0.08356 1.00000
  Er2 Er 0.00000 0.74953 0.91644 1.00000
  Er3 Er 0.00000 0.75047 0.41644 1.00000
  Er4 Er 0.00000 0.24953 0.58356 1.00000
  Er5 Er 0.24901 0.50000 0.00000 1.00000
  Er6 Er 0.75099 0.00000 0.50000 1.00000
  Er7 Er 0.75099 0.50000 0.00000 1.00000
  Er8 Er 0.24901 0.00000 0.50000 1.00000
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