Navigation

HEAS Data Platform · Materials Science Database

Ho6C3S

Alexandria ALEX

Alex-ID: agm005985293 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ho6C3S
Alex-ID
agm005985293
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
414.85
ų
Cell a
3.5948
Å
Cell b
12.5465
Å
Cell c
10.0895
Å
α angle
114.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6C3S
Ho
12.00 · 60.0%
C
6.00 · 30.0%
S
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.6929
eV/atom
Corrected total energy
-132.3992
eV
Raw total energy
-131.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.7929
Total magnetisation
1.8080
μB

Additional Information

Prototype ID

AB3C6_583_spg11

Decomposition

Ho6C3S2 Ho2C

Computed at

2023-09-13 13:41:35

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: agm005985293).

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 agm005985293
data_agm005985293
_cell_length_a     3.59484
_cell_length_b     12.54648
_cell_length_c     10.08946
_cell_angle_alpha  114.26805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.84814
_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 0.75000 0.40196 0.58478 1.00000
  Ho2 Ho 0.25000 0.59804 0.41522 1.00000
  Ho3 Ho 0.75000 0.92133 0.06515 1.00000
  Ho4 Ho 0.25000 0.07867 0.93485 1.00000
  Ho5 Ho 0.75000 0.43264 0.08683 1.00000
  Ho6 Ho 0.25000 0.56736 0.91317 1.00000
  Ho7 Ho 0.75000 0.72776 0.24310 1.00000
  Ho8 Ho 0.25000 0.27224 0.75690 1.00000
  Ho9 Ho 0.75000 0.10626 0.43492 1.00000
  Ho10 Ho 0.25000 0.89374 0.56508 1.00000
  Ho11 Ho 0.75000 0.75285 0.73823 1.00000
  Ho12 Ho 0.25000 0.24715 0.26177 1.00000
  C1 C 0.75000 0.42076 0.83670 1.00000
  C2 C 0.25000 0.57924 0.16330 1.00000
  C3 C 0.75000 0.74832 0.49548 1.00000
  C4 C 0.25000 0.25168 0.50452 1.00000
  C5 C 0.75000 0.12217 0.12309 1.00000
  C6 C 0.25000 0.87783 0.87691 1.00000
  S1 S 0.75000 0.08254 0.70158 1.00000
  S2 S 0.25000 0.91746 0.29842 1.00000
Get direct link