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HEAS Data Platform · Materials Science Database

Y3Tm7Bi6

Alexandria ALEX

Alex-ID: agm077630320 · Space group: P-62m (#189)

Basic Information

Formula
Y3Tm7Bi6
Alex-ID
agm077630320
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
455.39
ų
Cell a
9.1089
Å
Cell b
9.1089
Å
Cell c
6.3376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm7Bi6
Y
3.00 · 18.8%
Tm
7.00 · 43.8%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.6474
eV/atom
Corrected total energy
-84.3333
eV
Raw total energy
-84.3333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.6798
Total magnetisation
0.0138
μB

Additional Information

Prototype ID

A3B6C7_3_spg189

Decomposition

Y3Tm2Bi3 Tm5Bi3

Computed at

2025-03-09 09:25:36

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: agm077630320).

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 agm077630320
data_agm077630320
_cell_length_a     9.10890
_cell_length_b     9.10890
_cell_length_c     6.33758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       455.39320
_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 0.75570 0.00000 0.00000 1.00000
  Y2 Y 0.24430 0.24430 0.00000 1.00000
  Y3 Y 0.00000 0.75570 0.00000 1.00000
  Tm1 Tm 0.66667 0.33333 0.75003 1.00000
  Tm2 Tm 0.33333 0.66667 0.24997 1.00000
  Tm3 Tm 0.66667 0.33333 0.24997 1.00000
  Tm4 Tm 0.33333 0.66667 0.75003 1.00000
  Tm5 Tm 0.75764 0.75764 0.50000 1.00000
  Tm6 Tm 0.24236 0.00000 0.50000 1.00000
  Tm7 Tm 0.00000 0.24236 0.50000 1.00000
  Bi1 Bi 0.39006 0.39006 0.50000 1.00000
  Bi2 Bi 0.60994 0.00000 0.50000 1.00000
  Bi3 Bi 0.60968 0.60968 0.00000 1.00000
  Bi4 Bi 0.39032 0.00000 0.00000 1.00000
  Bi5 Bi 0.00000 0.60994 0.50000 1.00000
  Bi6 Bi 0.00000 0.39032 0.00000 1.00000
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