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HEAS Data Platform · Materials Science Database

YTh4Bi5

Alexandria ALEX

Alex-ID: agm006089183 · Space group: Immm (#71)

Basic Information

Formula
YTh4Bi5
Alex-ID
agm006089183
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.02
ų
Cell a
4.5714
Å
Cell b
6.4721
Å
Cell c
12.1242
Å
α angle
105.48
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh4Bi5
Y
1.00 · 10.0%
Th
4.00 · 40.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.6227
eV/atom
Corrected total energy
-61.7843
eV
Raw total energy
-61.7843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
6.8856
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Y3ThBi4 Th2Bi Th3Bi4

Computed at

2023-10-18 08:54:29

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: agm006089183).

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 agm006089183
data_agm006089183
_cell_length_a     4.57143
_cell_length_b     6.47208
_cell_length_c     12.12424
_cell_angle_alpha  105.48029
_cell_angle_beta   100.86669
_cell_angle_gamma  90.00000
_cell_volume       339.02340
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.39980 0.39980 0.79960 1.00000
  Th2 Th 0.80149 0.80149 0.60297 1.00000
  Th3 Th 0.19851 0.19851 0.39703 1.00000
  Th4 Th 0.60020 0.60020 0.20040 1.00000
  Bi1 Bi 0.59650 0.09650 0.19299 1.00000
  Bi2 Bi 0.79925 0.29925 0.59851 1.00000
  Bi3 Bi 0.20075 0.70075 0.40149 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Bi5 Bi 0.40350 0.90350 0.80701 1.00000
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