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Ho3CO

Alexandria ALEX

Alex-ID: agm005803745 · Space group: C2/c (#15)

Basic Information

Formula
Ho3CO
Alex-ID
agm005803745
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
460.29
ų
Cell a
6.1907
Å
Cell b
9.0944
Å
Cell c
9.0944
Å
α angle
80.21
°
β angle
108.26
°
γ angle
108.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3CO
Ho
12.00 · 60.0%
C
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2271
eV/atom
Formation energy
-1.3263
eV/atom
Corrected total energy
-138.1975
eV
Raw total energy
-135.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.2445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7458_spg15

Decomposition

Ho3CO2 Ho Ho2C

Computed at

2023-07-03 04:52:10.940602

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: agm005803745).

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 agm005803745
data_agm005803745
_cell_length_a     6.19074
_cell_length_b     9.09436
_cell_length_c     9.09437
_cell_angle_alpha  80.21070
_cell_angle_beta   108.25897
_cell_angle_gamma  108.25896
_cell_volume       460.29006
_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 0.59705 0.20277 0.97350 1.00000
  Ho2 Ho 0.90295 0.02650 0.79723 1.00000
  Ho3 Ho 0.40295 0.79723 0.02650 1.00000
  Ho4 Ho 0.09705 0.97350 0.20277 1.00000
  Ho5 Ho 0.86870 0.60477 0.12034 1.00000
  Ho6 Ho 0.63130 0.87966 0.39523 1.00000
  Ho7 Ho 0.13130 0.39523 0.87966 1.00000
  Ho8 Ho 0.36870 0.12034 0.60477 1.00000
  Ho9 Ho 0.45329 0.51935 0.30693 1.00000
  Ho10 Ho 0.04671 0.69307 0.48065 1.00000
  Ho11 Ho 0.54671 0.48065 0.69307 1.00000
  Ho12 Ho 0.95329 0.30693 0.51935 1.00000
  C1 C 0.25000 0.20944 0.79056 1.00000
  C2 C 0.75000 0.79056 0.20944 1.00000
  C3 C 0.25000 0.75193 0.24807 1.00000
  C4 C 0.75000 0.24807 0.75193 1.00000
  O1 O 0.81860 0.48100 0.34570 1.00000
  O2 O 0.68140 0.65430 0.51900 1.00000
  O3 O 0.18140 0.51900 0.65430 1.00000
  O4 O 0.31860 0.34570 0.48100 1.00000
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