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TbEr3Bi

Alexandria ALEX

Alex-ID: agm003731391 · Space group: Ima2 (#46)

Basic Information

Formula
TbEr3Bi
Alex-ID
agm003731391
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
331.51
ų
Cell a
7.9162
Å
Cell b
7.9162
Å
Cell c
7.9162
Å
α angle
87.18
°
β angle
114.19
°
γ angle
129.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr3Bi
Tb
2.00 · 20.0%
Er
6.00 · 60.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5320
eV/atom
Formation energy
0.1665
eV/atom
Corrected total energy
-42.7387
eV
Raw total energy
-42.7387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
12.5728
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

ABC3_1267_spg71

Decomposition

Er5Bi3 Tb5Bi3 Er

Computed at

2022-04-18 01:46:06.293829

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: agm003731391).

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 agm003731391
data_agm003731391
_cell_length_a     7.91624
_cell_length_b     7.91624
_cell_length_c     7.91624
_cell_angle_alpha  87.18026
_cell_angle_beta   114.18830
_cell_angle_gamma  129.75135
_cell_volume       331.51357
_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 0.53925 0.03227 0.00698 1.00000
  Tb2 Tb 0.02529 0.53227 0.99302 1.00000
  Er1 Er 0.99641 0.25529 0.68128 1.00000
  Er2 Er 0.99641 0.81513 0.24113 1.00000
  Er3 Er 0.57401 0.75529 0.75887 1.00000
  Er4 Er 0.10983 0.28672 0.32312 1.00000
  Er5 Er 0.57401 0.31513 0.31872 1.00000
  Er6 Er 0.96360 0.78672 0.67688 1.00000
  Bi1 Bi 0.58480 0.76888 0.31592 1.00000
  Bi2 Bi 0.45296 0.26888 0.68408 1.00000
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