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TbY2ErBi5

Alexandria ALEX

Alex-ID: agm005173448 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbY2ErBi5
Alex-ID
agm005173448
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
349.83
ų
Cell a
5.4404
Å
Cell b
5.4404
Å
Cell c
11.8196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2ErBi5
Tb
1.00 · 11.1%
Y
2.00 · 22.2%
Er
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.8145
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-41.2131
eV
Raw total energy
-41.2131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

TbY3Bi4 YEr3Bi4 Tb3YBi4 Bi

Computed at

2023-01-19 15:42:42.381605

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: agm005173448).

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 agm005173448
data_agm005173448
_cell_length_a     5.44037
_cell_length_b     5.44037
_cell_length_c     11.81962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.83280
_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 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.27056 1.00000
  Y2 Y 0.50000 0.50000 0.72944 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.75528 1.00000
  Bi4 Bi 0.00000 0.00000 0.24472 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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