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Ho3ScC2

Alexandria ALEX

Alex-ID: agm005692035 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho3ScC2
Alex-ID
agm005692035
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
258.56
ų
Cell a
6.0969
Å
Cell b
6.9977
Å
Cell c
6.9977
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ScC2
Ho
6.00 · 50.0%
Sc
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.3064
eV/atom
Corrected total energy
-80.7063
eV
Raw total energy
-80.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.8741
Total magnetisation
1.0257
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

Sc2C Ho2C

Computed at

2023-08-07 08:23:18.155103

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: agm005692035).

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 agm005692035
data_agm005692035
_cell_length_a     6.09695
_cell_length_b     6.99774
_cell_length_c     6.99773
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00006
_cell_volume       258.55813
_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
  Ho1 Ho 0.77582 0.16592 0.83408 1.00000
  Ho2 Ho 0.77582 0.66816 0.83408 1.00000
  Ho3 Ho 0.77582 0.16592 0.33184 1.00000
  Ho4 Ho 0.22418 0.83408 0.66816 1.00000
  Ho5 Ho 0.22418 0.83408 0.16592 1.00000
  Ho6 Ho 0.22418 0.33184 0.16592 1.00000
  Sc1 Sc 0.18816 0.33333 0.66667 1.00000
  Sc2 Sc 0.81184 0.66667 0.33333 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.50000 1.00000
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