DyH9C5(NO4)2

Alexandria ALEX

Alex-ID: agm005283420 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

DyH9C5(NO4)2

Alex-ID

agm005283420

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

257.67

Å³

Cell a

6.7553

Cell b

6.7553

Cell c

6.6083

α angle

73.42

β angle

73.42

γ angle

65.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

DyH9C5(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

0.1176

eV/atom

Formation energy

-1.3142

eV/atom

Corrected total energy

-168.3058

Raw total energy

-162.6875

Electronic Structure

Indirect band gap

4.5761

Direct band gap

4.6624

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5D8E9_0_spg5

Decomposition

H6C(NO)2 DyHCO4 H5CNO3 C

Computed at

2023-05-10 06:12:54.980704

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: agm005283420).

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 agm005283420
data_agm005283420
_cell_length_a     6.75530
_cell_length_b     6.75530
_cell_length_c     6.60833
_cell_angle_alpha  73.41754
_cell_angle_beta   73.41754
_cell_angle_gamma  65.25554
_cell_volume       257.67192
_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
  Dy1 Dy 0.99903 0.00097 0.00000 1.00000
  H1 H 0.63555 0.79595 0.40444 1.00000
  H2 H 0.20405 0.36445 0.59556 1.00000
  H3 H 0.73062 0.51163 0.53521 1.00000
  H4 H 0.48837 0.26938 0.46479 1.00000
  H5 H 0.46490 0.16770 0.88163 1.00000
  H6 H 0.83230 0.53510 0.11837 1.00000
  H7 H 0.07794 0.92206 0.50000 1.00000
  H8 H 0.46019 0.55978 0.82642 1.00000
  H9 H 0.44022 0.53981 0.17358 1.00000
  C1 C 0.46950 0.05454 0.04074 1.00000
  C2 C 0.94546 0.53050 0.95926 1.00000
  C3 C 0.92677 0.07323 0.50000 1.00000
  C4 C 0.46283 0.71060 0.70577 1.00000
  C5 C 0.28940 0.53717 0.29423 1.00000
  N1 N 0.62339 0.67219 0.53572 1.00000
  N2 N 0.32781 0.37661 0.46428 1.00000
  O1 O 0.31248 0.98581 0.12675 1.00000
  O2 O 0.01419 0.68752 0.87325 1.00000
  O3 O 0.63806 0.00379 0.12371 1.00000
  O4 O 0.99621 0.36194 0.87629 1.00000
  O5 O 0.85157 0.16039 0.66697 1.00000
  O6 O 0.83961 0.14843 0.33303 1.00000
  O7 O 0.32191 0.89905 0.73471 1.00000
  O8 O 0.10095 0.67809 0.26529 1.00000

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