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TbErBi

Alexandria ALEX

Alex-ID: agm005676829 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TbErBi
Alex-ID
agm005676829
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
177.37
ų
Cell a
4.5367
Å
Cell b
4.5367
Å
Cell c
8.6179
Å
α angle
90.03
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErBi
Tb
2.00 · 33.3%
Er
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.5973
eV/atom
Corrected total energy
-29.7360
eV
Raw total energy
-29.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
4.8139
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Er5Bi3 Tb5Bi3 Er

Computed at

2023-06-18 12:22:27.092795

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: agm005676829).

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 agm005676829
data_agm005676829
_cell_length_a     4.53666
_cell_length_b     4.53673
_cell_length_c     8.61790
_cell_angle_alpha  90.03401
_cell_angle_beta   89.96600
_cell_angle_gamma  90.00011
_cell_volume       177.36979
_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 0.75044 0.24956 0.65372 1.00000
  Tb2 Tb 0.24956 0.75044 0.34628 1.00000
  Er1 Er 0.75002 0.75002 0.00000 1.00000
  Er2 Er 0.24998 0.24998 1.00000 1.00000
  Bi1 Bi 0.25042 0.74958 0.71822 1.00000
  Bi2 Bi 0.74958 0.25042 0.28178 1.00000
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