TmH9C5(NO4)2

Alexandria ALEX

Alex-ID: agm005238912 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

TmH9C5(NO4)2

Alex-ID

agm005238912

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

251.82

Å³

Cell a

6.6879

Cell b

6.6879

Cell c

6.5584

α angle

73.69

β angle

73.69

γ angle

65.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TmH9C5(NO4)2

1.00 · 4.0%

9.00 · 36.0%

5.00 · 20.0%

2.00 · 8.0%

8.00 · 32.0%

Energy & Stability

Energy above hull

0.1053

eV/atom

Formation energy

-1.3148

eV/atom

Corrected total energy

-168.1891

Raw total energy

-162.5708

Electronic Structure

Indirect band gap

4.5397

Direct band gap

4.6292

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5D8E9_0_spg5

Decomposition

H5CNO3 HCNO CO2 Tm2O3 C

Computed at

2023-05-10 06:19:52.740137

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: agm005238912).

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 agm005238912
data_agm005238912
_cell_length_a     6.68788
_cell_length_b     6.68788
_cell_length_c     6.55836
_cell_angle_alpha  73.69219
_cell_angle_beta   73.69219
_cell_angle_gamma  65.61581
_cell_volume       251.82228
_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
  Tm1 Tm 0.45267 0.54733 0.00000 1.00000
  H1 H 0.81451 0.75051 0.59294 1.00000
  H2 H 0.24949 0.18549 0.40706 1.00000
  H3 H 0.72131 0.03674 0.46197 1.00000
  H4 H 0.96326 0.27869 0.53803 1.00000
  H5 H 0.99643 0.98879 0.17223 1.00000
  H6 H 0.01121 0.00357 0.82777 1.00000
  H7 H 0.98538 0.37934 0.12139 1.00000
  H8 H 0.62066 0.01462 0.87861 1.00000
  H9 H 0.37105 0.62895 0.50000 1.00000
  C1 C 0.99186 0.83670 0.29205 1.00000
  C2 C 0.16330 0.00814 0.70795 1.00000
  C3 C 0.98106 0.49244 0.96120 1.00000
  C4 C 0.50756 0.01894 0.03880 1.00000
  C5 C 0.52285 0.47715 0.50000 1.00000
  N1 N 0.82866 0.87501 0.46163 1.00000
  N2 N 0.12499 0.17134 0.53837 1.00000
  O1 O 0.60990 0.40104 0.66871 1.00000
  O2 O 0.59896 0.39010 0.33129 1.00000
  O3 O 0.81020 0.54411 0.87834 1.00000
  O4 O 0.45589 0.18980 0.12166 1.00000
  O5 O 0.13324 0.64706 0.26272 1.00000
  O6 O 0.35294 0.86676 0.73728 1.00000
  O7 O 0.43957 0.85966 0.12626 1.00000
  O8 O 0.14034 0.56043 0.87374 1.00000

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