CsHo(H2N)4

Alexandria ALEX

Alex-ID: agm006779166 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CsHo(H2N)4

Alex-ID

agm006779166

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

367.31

Å³

Cell a

9.7867

Cell b

9.7867

Cell c

5.8914

α angle

81.29

β angle

81.29

γ angle

134.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsHo(H2N)4

2.00 · 7.1%

16.00 · 57.1%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7469

eV/atom

Corrected total energy

-147.2396

Raw total energy

-147.2396

Electronic Structure

Indirect band gap

2.4926

Direct band gap

2.5136

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC4D8_15_spg15

Decomposition

CsHo(H2N)4

Computed at

2024-08-26 07:56:36.348785

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: agm006779166).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006779166
data_agm006779166
_cell_length_a     9.78670
_cell_length_b     9.78670
_cell_length_c     5.89144
_cell_angle_alpha  81.29098
_cell_angle_beta   81.29098
_cell_angle_gamma  134.88913
_cell_volume       367.31090
_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
  Cs1 Cs 0.69396 0.30604 0.75000 1.00000
  Cs2 Cs 0.30604 0.69396 0.25000 1.00000
  Ho1 Ho 0.06307 0.93693 0.25000 1.00000
  Ho2 Ho 0.93693 0.06307 0.75000 1.00000
  H1 H 0.69252 0.65188 0.72850 1.00000
  H2 H 0.79753 0.52619 0.20369 1.00000
  H3 H 0.87989 0.72913 0.81902 1.00000
  H4 H 0.34812 0.30748 0.77150 1.00000
  H5 H 0.97252 0.33389 0.98403 1.00000
  H6 H 0.66611 0.02748 0.51597 1.00000
  H7 H 0.27087 0.12011 0.68098 1.00000
  H8 H 0.52619 0.79753 0.70369 1.00000
  H9 H 0.47381 0.20247 0.29631 1.00000
  H10 H 0.72913 0.87989 0.31902 1.00000
  H11 H 0.33389 0.97252 0.48403 1.00000
  H12 H 0.02748 0.66611 0.01597 1.00000
  H13 H 0.65188 0.69252 0.22850 1.00000
  H14 H 0.12011 0.27087 0.18098 1.00000
  H15 H 0.20247 0.47381 0.79631 1.00000
  H16 H 0.30748 0.34812 0.27150 1.00000
  N1 N 0.95108 0.64603 0.18079 1.00000
  N2 N 0.85072 0.76941 0.67801 1.00000
  N3 N 0.64603 0.95108 0.68079 1.00000
  N4 N 0.23059 0.14928 0.82199 1.00000
  N5 N 0.76941 0.85072 0.17801 1.00000
  N6 N 0.35397 0.04892 0.31921 1.00000
  N7 N 0.14928 0.23059 0.32199 1.00000
  N8 N 0.04892 0.35397 0.81921 1.00000

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