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Ho3C2Cl

Alexandria ALEX

Alex-ID: agm005804874 · Space group: C2/m (#12)

Basic Information

Formula
Ho3C2Cl
Alex-ID
agm005804874
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.41
ų
Cell a
3.6367
Å
Cell b
6.5367
Å
Cell c
10.5661
Å
α angle
114.61
°
β angle
90.00
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3C2Cl
Ho
6.00 · 50.0%
C
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.9249
eV/atom
Corrected total energy
-77.9726
eV
Raw total energy
-77.9726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
1.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_793_spg2

Decomposition

Ho4C5 Ho2CCl Ho2C

Computed at

2023-08-07 09:25:38.795133

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: agm005804874).

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 agm005804874
data_agm005804874
_cell_length_a     3.63675
_cell_length_b     6.53666
_cell_length_c     10.56608
_cell_angle_alpha  114.60873
_cell_angle_beta   90.00001
_cell_angle_gamma  106.15164
_cell_volume       217.41295
_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 0.64037 0.28074 0.09608 1.00000
  Ho2 Ho 0.97463 0.94926 0.72571 1.00000
  Ho3 Ho 0.66430 0.32859 0.56885 1.00000
  Ho4 Ho 0.02537 0.05074 0.27429 1.00000
  Ho5 Ho 0.35963 0.71926 0.90392 1.00000
  Ho6 Ho 0.33570 0.67141 0.43115 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.66557 0.33114 0.33242 1.00000
  C4 C 0.33443 0.66886 0.66758 1.00000
  Cl1 Cl 0.32905 0.65810 0.15709 1.00000
  Cl2 Cl 0.67095 0.34190 0.84291 1.00000
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