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TbEr2ScBi4

Alexandria ALEX

Alex-ID: agm004841850 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
TbEr2ScBi4
Alex-ID
agm004841850
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
243.98
ų
Cell a
4.4201
Å
Cell b
7.6497
Å
Cell c
7.6530
Å
α angle
109.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2ScBi4
Tb
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.7807
eV/atom
Corrected total energy
-41.8590
eV
Raw total energy
-41.8590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
1.3774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb3ErBi4 TbEr3Bi4 ScBi

Computed at

2022-07-20 09:26:14.040442

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: agm004841850).

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 agm004841850
data_agm004841850
_cell_length_a     4.42015
_cell_length_b     7.64973
_cell_length_c     7.65304
_cell_angle_alpha  109.46699
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.97865
_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 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.25624 0.24815 1.00000
  Bi2 Bi 0.50000 0.74376 0.75185 1.00000
  Bi3 Bi 0.00000 0.25911 0.75687 1.00000
  Bi4 Bi 0.00000 0.74089 0.24313 1.00000
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