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Sc4BiHC2

Alexandria ALEX

Alex-ID: agm007131998 · Space group: Cmcm (#63)

Basic Information

Formula
Sc4BiHC2
Alex-ID
agm007131998
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.11
ų
Cell a
6.1410
Å
Cell b
6.1410
Å
Cell c
12.1346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4BiHC2
Sc
8.00 · 50.0%
Bi
2.00 · 12.5%
H
2.00 · 12.5%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.6301
eV/atom
Corrected total energy
-111.8705
eV
Raw total energy
-111.8705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1815
eV
DOS at Fermi level
3.3370
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_340_spg63

Decomposition

Sc7Bi3C2 Sc3HC2 Sc2BiC ScH2

Computed at

2024-05-04 04:31:50.751411

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: agm007131998).

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 agm007131998
data_agm007131998
_cell_length_a     6.14103
_cell_length_b     6.14103
_cell_length_c     12.13457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.72012
_cell_volume       251.11092
_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 0.74602 0.25398 0.59799 1.00000
  Sc2 Sc 0.25398 0.74602 0.09799 1.00000
  Sc3 Sc 0.25398 0.74602 0.40201 1.00000
  Sc4 Sc 0.74602 0.25398 0.90201 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.00000 0.00000 0.50000 1.00000
  Sc7 Sc 0.59269 0.40731 0.25000 1.00000
  Sc8 Sc 0.40731 0.59269 0.75000 1.00000
  Bi1 Bi 0.89284 0.10716 0.25000 1.00000
  Bi2 Bi 0.10716 0.89284 0.75000 1.00000
  H1 H 0.17060 0.82940 0.25000 1.00000
  H2 H 0.82940 0.17060 0.75000 1.00000
  C1 C 0.63493 0.36507 0.05847 1.00000
  C2 C 0.36507 0.63493 0.55847 1.00000
  C3 C 0.36507 0.63493 0.94153 1.00000
  C4 C 0.63493 0.36507 0.44153 1.00000
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