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Ho10Mn13C18

Alexandria ALEX

Alex-ID: agm003248366 · Space group: I-43m (#217)

Basic Information

Formula
Ho10Mn13C18
Alex-ID
agm003248366
Elements
3
Sites
41
Space group
I-43m (#217)
Crystal system
cubic
Volume
507.09
ų
Cell a
8.7010
Å
Cell b
8.7010
Å
Cell c
8.7010
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho10Mn13C18
Ho
10.00 · 24.4%
Mn
13.00 · 31.7%
C
18.00 · 43.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3247
eV/atom
Corrected total energy
-344.3314
eV
Raw total energy
-344.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4466
Total magnetisation
5.3788
μB

Additional Information

Prototype ID

A10B13C18_0_spg217

Decomposition

Ho10Mn13C18

Computed at

2021-12-20 00:46:26.618499

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: agm003248366).

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 agm003248366
data_agm003248366
_cell_length_a     8.70098
_cell_length_b     8.70098
_cell_length_c     8.70098
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       507.08784
_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 0.50000 0.75000 0.25000 1.00000
  Ho2 Ho 0.75000 0.50000 0.25000 1.00000
  Ho3 Ho 0.25000 0.75000 0.50000 1.00000
  Ho4 Ho 0.25000 0.50000 0.75000 1.00000
  Ho5 Ho 0.50000 0.25000 0.75000 1.00000
  Ho6 Ho 0.75000 0.25000 0.50000 1.00000
  Ho7 Ho 0.41065 0.00000 0.00000 1.00000
  Ho8 Ho 0.00000 0.41065 0.00000 1.00000
  Ho9 Ho 0.00000 0.00000 0.41065 1.00000
  Ho10 Ho 0.58935 0.58935 0.58935 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.66676 0.81995 0.00000 1.00000
  Mn3 Mn 0.84681 0.18005 0.18005 1.00000
  Mn4 Mn 0.66676 0.00000 0.81995 1.00000
  Mn5 Mn 0.81995 0.66676 0.00000 1.00000
  Mn6 Mn 0.00000 0.66676 0.81995 1.00000
  Mn7 Mn 0.18005 0.84681 0.18005 1.00000
  Mn8 Mn 0.18005 0.18005 0.84681 1.00000
  Mn9 Mn 0.00000 0.81995 0.66676 1.00000
  Mn10 Mn 0.81995 0.00000 0.66676 1.00000
  Mn11 Mn 0.33324 0.33324 0.15319 1.00000
  Mn12 Mn 0.15319 0.33324 0.33324 1.00000
  Mn13 Mn 0.33324 0.15319 0.33324 1.00000
  C1 C 0.70499 0.22051 0.00000 1.00000
  C2 C 0.48448 0.77949 0.77949 1.00000
  C3 C 0.70499 0.00000 0.22051 1.00000
  C4 C 0.22051 0.70499 0.00000 1.00000
  C5 C 0.00000 0.70499 0.22051 1.00000
  C6 C 0.77949 0.48448 0.77949 1.00000
  C7 C 0.77949 0.77949 0.48448 1.00000
  C8 C 0.00000 0.22051 0.70499 1.00000
  C9 C 0.22051 0.00000 0.70499 1.00000
  C10 C 0.29501 0.29501 0.51552 1.00000
  C11 C 0.51552 0.29501 0.29501 1.00000
  C12 C 0.29501 0.51552 0.29501 1.00000
  C13 C 0.56885 0.56885 0.00000 1.00000
  C14 C 0.00000 0.43115 0.43115 1.00000
  C15 C 0.56885 0.00000 0.56885 1.00000
  C16 C 0.00000 0.56885 0.56885 1.00000
  C17 C 0.43115 0.00000 0.43115 1.00000
  C18 C 0.43115 0.43115 0.00000 1.00000
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