Navigation

HEAS Data Platform · Materials Science Database

Y2Th2Bi5

Alexandria ALEX

Alex-ID: agm005566646 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Y2Th2Bi5
Alex-ID
agm005566646
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
580.67
ų
Cell a
8.5045
Å
Cell b
9.1057
Å
Cell c
9.1057
Å
α angle
124.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Th2Bi5
Y
4.00 · 22.2%
Th
4.00 · 22.2%
Bi
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.6148
eV/atom
Corrected total energy
-105.4173
eV
Raw total energy
-105.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

ThBi2 Th3Bi4 YBi

Computed at

2023-06-03 11:58:50.967594

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: agm005566646).

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 agm005566646
data_agm005566646
_cell_length_a     8.50451
_cell_length_b     9.10572
_cell_length_c     9.10572
_cell_angle_alpha  124.56541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.67116
_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 0.34628 0.15099 0.15099 1.00000
  Y2 Y 0.65372 0.84901 0.84901 1.00000
  Y3 Y 0.84628 0.34901 0.34901 1.00000
  Y4 Y 0.15372 0.65099 0.65099 1.00000
  Th1 Th 0.00000 0.80634 0.19366 1.00000
  Th2 Th 0.50000 0.30634 0.69366 1.00000
  Th3 Th 0.00000 0.19366 0.80634 1.00000
  Th4 Th 0.50000 0.69366 0.30634 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.15359 0.20636 0.48288 1.00000
  Bi4 Bi 0.84641 0.51712 0.79364 1.00000
  Bi5 Bi 0.65359 0.01712 0.29364 1.00000
  Bi6 Bi 0.34641 0.70636 0.98288 1.00000
  Bi7 Bi 0.84641 0.79364 0.51712 1.00000
  Bi8 Bi 0.15359 0.48288 0.20636 1.00000
  Bi9 Bi 0.34641 0.98288 0.70636 1.00000
  Bi10 Bi 0.65359 0.29364 0.01712 1.00000
Get direct link