SmH12(NO5)3

Alexandria ALEX

Alex-ID: agm005269787 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SmH12(NO5)3

Alex-ID

agm005269787

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

730.56

Å³

Cell a

7.0225

Cell b

10.0518

Cell c

11.5448

α angle

102.05

β angle

92.17

γ angle

112.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SmH12(NO5)3

2.00 · 3.2%

24.00 · 38.7%

6.00 · 9.7%

30.00 · 48.4%

Energy & Stability

Energy above hull

0.0689

eV/atom

Formation energy

-1.3867

eV/atom

Corrected total energy

-369.6372

Raw total energy

-348.5685

Electronic Structure

Indirect band gap

2.5394

Direct band gap

2.5465

DOS at Fermi level

0.0000

Total magnetisation

0.2227

μB

Additional Information

Prototype ID

AB3C12D15_9_spg2

Decomposition

SmH12(NO5)3

Computed at

2023-06-10 11:53:23.821779

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: agm005269787).

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 agm005269787
data_agm005269787
_cell_length_a     7.02248
_cell_length_b     10.05183
_cell_length_c     11.54479
_cell_angle_alpha  102.05238
_cell_angle_beta   92.16712
_cell_angle_gamma  112.40593
_cell_volume       730.56478
_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
  Sm1 Sm 0.90828 0.64843 0.80151 1.00000
  Sm2 Sm 0.09172 0.35157 0.19849 1.00000
  H1 H 0.71624 0.60754 0.02543 1.00000
  H2 H 0.28376 0.39246 0.97457 1.00000
  H3 H 0.75127 0.45675 0.99445 1.00000
  H4 H 0.24873 0.54325 0.00555 1.00000
  H5 H 0.77110 0.17743 0.53615 1.00000
  H6 H 0.22890 0.82257 0.46385 1.00000
  H7 H 0.70058 0.58550 0.56364 1.00000
  H8 H 0.29942 0.41450 0.43636 1.00000
  H9 H 0.74982 0.90630 0.65001 1.00000
  H10 H 0.25018 0.09370 0.34999 1.00000
  H11 H 0.54910 0.73734 0.86692 1.00000
  H12 H 0.45090 0.26266 0.13308 1.00000
  H13 H 0.27254 0.18870 0.02575 1.00000
  H14 H 0.72746 0.81130 0.97425 1.00000
  H15 H 0.44936 0.42825 0.60430 1.00000
  H16 H 0.55064 0.57175 0.39570 1.00000
  H17 H 0.41533 0.21749 0.86304 1.00000
  H18 H 0.58467 0.78251 0.13696 1.00000
  H19 H 0.19051 0.20111 0.81199 1.00000
  H20 H 0.80949 0.79889 0.18801 1.00000
  H21 H 0.48991 0.18070 0.37184 1.00000
  H22 H 0.51009 0.81930 0.62816 1.00000
  H23 H 0.33075 0.26583 0.52521 1.00000
  H24 H 0.66925 0.73417 0.47479 1.00000
  N1 N 0.14000 0.85532 0.66047 1.00000
  N2 N 0.86000 0.14468 0.33953 1.00000
  N3 N 0.25571 0.80250 0.01200 1.00000
  N4 N 0.74429 0.19750 0.98800 1.00000
  N5 N 0.91327 0.28453 0.69488 1.00000
  N6 N 0.08673 0.71547 0.30512 1.00000
  O1 O 0.75088 0.53990 0.96139 1.00000
  O2 O 0.24912 0.46010 0.03861 1.00000
  O3 O 0.62780 0.87562 0.59138 1.00000
  O4 O 0.37220 0.12438 0.40862 1.00000
  O5 O 0.70044 0.78152 0.88558 1.00000
  O6 O 0.29956 0.21848 0.11442 1.00000
  O7 O 0.69618 0.56324 0.64427 1.00000
  O8 O 0.30382 0.43676 0.35573 1.00000
  O9 O 0.29243 0.23689 0.88385 1.00000
  O10 O 0.70757 0.76311 0.11615 1.00000
  O11 O 0.30736 0.35387 0.56677 1.00000
  O12 O 0.69264 0.64613 0.43323 1.00000
  O13 O 0.19431 0.75007 0.67342 1.00000
  O14 O 0.80569 0.24993 0.32658 1.00000
  O15 O 0.01866 0.88554 0.73084 1.00000
  O16 O 0.98134 0.11446 0.26916 1.00000
  O17 O 0.20199 0.92497 0.58210 1.00000
  O18 O 0.79801 0.07503 0.41790 1.00000
  O19 O 0.25041 0.68481 0.93492 1.00000
  O20 O 0.74959 0.31519 0.06508 1.00000
  O21 O 0.13614 0.86099 0.98357 1.00000
  O22 O 0.86386 0.13901 0.01643 1.00000
  O23 O 0.37263 0.85158 0.10813 1.00000
  O24 O 0.62737 0.14842 0.89187 1.00000
  O25 O 0.96430 0.40304 0.77280 1.00000
  O26 O 0.03570 0.59696 0.22720 1.00000
  O27 O 0.77910 0.26809 0.60138 1.00000
  O28 O 0.22090 0.73191 0.39862 1.00000
  O29 O 0.97250 0.18578 0.69881 1.00000
  O30 O 0.02750 0.81422 0.30119 1.00000

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