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Sc3CoBiH

Alexandria ALEX

Alex-ID: agm007651278 · Space group: P2_1/m (#11)

Basic Information

Formula
Sc3CoBiH
Alex-ID
agm007651278
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
221.78
ų
Cell a
3.9627
Å
Cell b
7.9207
Å
Cell c
8.4088
Å
α angle
57.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3CoBiH
Sc
6.00 · 50.0%
Co
2.00 · 16.7%
Bi
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.5227
eV/atom
Corrected total energy
-72.7505
eV
Raw total energy
-72.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.7660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_373_spg11

Decomposition

Sc3CoBi Sc5Bi3 ScCo2 ScH2

Computed at

2024-03-06 04:28:40.431494

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: agm007651278).

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 agm007651278
data_agm007651278
_cell_length_a     3.96272
_cell_length_b     7.92069
_cell_length_c     8.40878
_cell_angle_alpha  57.17324
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.78423
_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 0.75000 0.58227 0.82810 1.00000
  Sc2 Sc 0.25000 0.27868 0.81792 1.00000
  Sc3 Sc 0.25000 0.79540 0.46276 1.00000
  Sc4 Sc 0.25000 0.41773 0.17190 1.00000
  Sc5 Sc 0.75000 0.20460 0.53724 1.00000
  Sc6 Sc 0.75000 0.72132 0.18208 1.00000
  Co1 Co 0.75000 0.51779 0.56794 1.00000
  Co2 Co 0.25000 0.48221 0.43206 1.00000
  Bi1 Bi 0.25000 0.88700 0.82206 1.00000
  Bi2 Bi 0.75000 0.11300 0.17794 1.00000
  H1 H 0.75000 0.52222 0.09915 1.00000
  H2 H 0.25000 0.47778 0.90085 1.00000
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