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Sc2Ti5Bi3H2

Alexandria ALEX

Alex-ID: agm006388976 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2Ti5Bi3H2
Alex-ID
agm006388976
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.99
ų
Cell a
12.5219
Å
Cell b
12.5219
Å
Cell c
12.5219
Å
α angle
160.95
°
β angle
160.95
°
γ angle
27.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ti5Bi3H2
Sc
2.00 · 16.7%
Ti
5.00 · 41.7%
Bi
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-75.2096
eV
Raw total energy
-75.2096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1656
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3D5_12_spg139

Decomposition

Ti4Bi2H ScBi TiH2 Ti

Computed at

2024-02-27 05:27:59

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: agm006388976).

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 agm006388976
data_agm006388976
_cell_length_a     12.52190
_cell_length_b     12.52190
_cell_length_c     12.52190
_cell_angle_alpha  160.95430
_cell_angle_beta   160.95430
_cell_angle_gamma  27.06169
_cell_volume       208.99284
_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
  Sc1 Sc 0.70097 0.70097 0.00000 1.00000
  Sc2 Sc 0.29903 0.29903 0.00000 1.00000
  Ti1 Ti 0.58799 0.08799 0.50000 1.00000
  Ti2 Ti 0.41201 0.91201 0.50000 1.00000
  Ti3 Ti 0.08799 0.58799 0.50000 1.00000
  Ti4 Ti 0.91201 0.41201 0.50000 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17540 0.17540 0.00000 1.00000
  Bi2 Bi 0.82460 0.82460 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41742 0.41742 0.00000 1.00000
  H2 H 0.58258 0.58258 0.00000 1.00000
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