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Sc3HC2

Alexandria ALEX

Alex-ID: agm005803688 · Space group: Immm (#71)

Basic Information

Formula
Sc3HC2
Alex-ID
agm005803688
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.77
ų
Cell a
4.6236
Å
Cell b
5.7704
Å
Cell c
6.6719
Å
α angle
106.80
°
β angle
90.00
°
γ angle
113.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3HC2
Sc
6.00 · 50.0%
H
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.6075
eV/atom
Corrected total energy
-88.6541
eV
Raw total energy
-88.6541
eV

Electronic Structure

Indirect band gap
0.0213
eV
Direct band gap
0.0648
eV
DOS at Fermi level
1.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Sc3HC2

Computed at

2023-07-10 01:32:45.623293

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: agm005803688).

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 agm005803688
data_agm005803688
_cell_length_a     4.62363
_cell_length_b     5.77043
_cell_length_c     6.67192
_cell_angle_alpha  106.79802
_cell_angle_beta   90.00000
_cell_angle_gamma  113.61764
_cell_volume       154.77316
_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 0.50003 0.00000 0.75000 1.00000
  Sc2 Sc 0.49997 0.00000 0.25000 1.00000
  Sc3 Sc 0.81448 0.62894 0.90722 1.00000
  Sc4 Sc 0.18554 0.37106 0.59278 1.00000
  Sc5 Sc 0.81446 0.62894 0.40722 1.00000
  Sc6 Sc 0.18552 0.37106 0.09278 1.00000
  H1 H 0.00026 0.00000 0.25000 1.00000
  H2 H 0.99974 0.00000 0.75000 1.00000
  C1 C 0.33883 0.67771 0.41944 1.00000
  C2 C 0.33888 0.67771 0.91944 1.00000
  C3 C 0.66112 0.32229 0.08056 1.00000
  C4 C 0.66117 0.32229 0.58056 1.00000
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