Ga2Si3H8(NO5)2

Alexandria ALEX

Alex-ID: agm006277705 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Ga2Si3H8(NO5)2

Alex-ID

agm006277705

Elements

Sites

100

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

1,146.14

Å³

Cell a

6.6487

Cell b

13.1197

Cell c

13.1417

α angle

88.91

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga2Si3H8(NO5)2

8.00 · 8.0%

12.00 · 12.0%

32.00 · 32.0%

8.00 · 8.0%

40.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0069

eV/atom

Corrected total energy

-655.6252

Raw total energy

-627.5337

Electronic Structure

Indirect band gap

4.1337

Direct band gap

4.1337

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A2B2C3D8E10_0_spg4

Decomposition

Ga2Si3H8(NO5)2

Computed at

2024-08-26 11:39:14.566768

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: agm006277705).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006277705
data_agm006277705
_cell_length_a     6.64874
_cell_length_b     13.11969
_cell_length_c     13.14173
_cell_angle_alpha  88.91458
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1146.13918
_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
  Ga1 Ga 0.88771 0.38152 0.81249 1.00000
  Ga2 Ga 0.38771 0.61848 0.18751 1.00000
  Ga3 Ga 0.88236 0.12567 0.69286 1.00000
  Ga4 Ga 0.38236 0.87433 0.30714 1.00000
  Ga5 Ga 0.13516 0.31373 0.38323 1.00000
  Ga6 Ga 0.63516 0.68627 0.61677 1.00000
  Ga7 Ga 0.13247 0.19118 0.12708 1.00000
  Ga8 Ga 0.63247 0.80882 0.87292 1.00000
  Si1 Si 0.49431 0.25845 0.76554 1.00000
  Si2 Si 0.99431 0.74155 0.23446 1.00000
  Si3 Si 0.74252 0.24122 0.26562 1.00000
  Si4 Si 0.24252 0.75878 0.73438 1.00000
  Si5 Si 0.87596 0.61732 0.80652 1.00000
  Si6 Si 0.37596 0.38268 0.19348 1.00000
  Si7 Si 0.87621 0.88752 0.68237 1.00000
  Si8 Si 0.37621 0.11248 0.31763 1.00000
  Si9 Si 0.12867 0.31233 0.62099 1.00000
  Si10 Si 0.62867 0.68767 0.37901 1.00000
  Si11 Si 0.12927 0.18559 0.88975 1.00000
  Si12 Si 0.62927 0.81441 0.11025 1.00000
  H1 H 0.27100 0.52337 0.89237 1.00000
  H2 H 0.77100 0.47663 0.10763 1.00000
  H3 H 0.47964 0.44892 0.88242 1.00000
  H4 H 0.97964 0.55108 0.11758 1.00000
  H5 H 0.41403 0.49893 0.99768 1.00000
  H6 H 0.91403 0.50107 0.00232 1.00000
  H7 H 0.50495 0.57666 0.90362 1.00000
  H8 H 0.00495 0.42334 0.09638 1.00000
  H9 H 0.73407 0.90511 0.41588 1.00000
  H10 H 0.23407 0.09489 0.58412 1.00000
  H11 H 0.96855 0.94244 0.38415 1.00000
  H12 H 0.46855 0.05756 0.61585 1.00000
  H13 H 0.77867 0.02908 0.37978 1.00000
  H14 H 0.27867 0.97092 0.62022 1.00000
  H15 H 0.86117 0.98469 0.49490 1.00000
  H16 H 0.36117 0.01531 0.50510 1.00000
  H17 H 0.72086 0.11447 0.07007 1.00000
  H18 H 0.22086 0.88553 0.92993 1.00000
  H19 H 0.48435 0.08150 0.09814 1.00000
  H20 H 0.98435 0.91850 0.90186 1.00000
  H21 H 0.61923 0.00560 0.01870 1.00000
  H22 H 0.11923 0.99440 0.98130 1.00000
  H23 H 0.54085 0.12311 0.97793 1.00000
  H24 H 0.04085 0.87689 0.02207 1.00000
  H25 H 0.72277 0.37596 0.45196 1.00000
  H26 H 0.22277 0.62404 0.54804 1.00000
  H27 H 0.75327 0.40058 0.57862 1.00000
  H28 H 0.25327 0.59942 0.42138 1.00000
  H29 H 0.51810 0.38962 0.52785 1.00000
  H30 H 0.01810 0.61038 0.47215 1.00000
  H31 H 0.66142 0.49347 0.49911 1.00000
  H32 H 0.16142 0.50653 0.50089 1.00000
  N1 N 0.41589 0.51223 0.91859 1.00000
  N2 N 0.91589 0.48777 0.08141 1.00000
  N3 N 0.83742 0.96617 0.41832 1.00000
  N4 N 0.33742 0.03383 0.58168 1.00000
  N5 N 0.59318 0.08127 0.03977 1.00000
  N6 N 0.09318 0.91873 0.96023 1.00000
  N7 N 0.66292 0.41447 0.51423 1.00000
  N8 N 0.16292 0.58553 0.48577 1.00000
  O1 O 0.62915 0.18144 0.69784 1.00000
  O2 O 0.12915 0.81856 0.30216 1.00000
  O3 O 0.61772 0.34752 0.82513 1.00000
  O4 O 0.11772 0.65248 0.17487 1.00000
  O5 O 0.86318 0.30962 0.34897 1.00000
  O6 O 0.36318 0.69038 0.65103 1.00000
  O7 O 0.87837 0.18386 0.18094 1.00000
  O8 O 0.37837 0.81614 0.81906 1.00000
  O9 O 0.93639 0.50949 0.86552 1.00000
  O10 O 0.43639 0.49051 0.13448 1.00000
  O11 O 0.86442 0.00150 0.62901 1.00000
  O12 O 0.36442 0.99850 0.37099 1.00000
  O13 O 0.17239 0.37001 0.51110 1.00000
  O14 O 0.67239 0.62999 0.48890 1.00000
  O15 O 0.13200 0.12910 0.00244 1.00000
  O16 O 0.63200 0.87090 0.99756 1.00000
  O17 O 0.94789 0.37536 0.67575 1.00000
  O18 O 0.44789 0.62464 0.32425 1.00000
  O19 O 0.00215 0.11027 0.81714 1.00000
  O20 O 0.50215 0.88973 0.18286 1.00000
  O21 O 0.73179 0.81582 0.61599 1.00000
  O22 O 0.23179 0.18418 0.38401 1.00000
  O23 O 0.71222 0.67405 0.87976 1.00000
  O24 O 0.21222 0.32595 0.12024 1.00000
  O25 O 0.77866 0.59503 0.69571 1.00000
  O26 O 0.27866 0.40497 0.30429 1.00000
  O27 O 0.81668 0.88934 0.80314 1.00000
  O28 O 0.31668 0.11066 0.19686 1.00000
  O29 O 0.06181 0.19351 0.60603 1.00000
  O30 O 0.56181 0.80649 0.39397 1.00000
  O31 O 0.04108 0.30055 0.89580 1.00000
  O32 O 0.54108 0.69945 0.10420 1.00000
  O33 O 0.08453 0.68436 0.79689 1.00000
  O34 O 0.58453 0.31564 0.20311 1.00000
  O35 O 0.11584 0.85003 0.67274 1.00000
  O36 O 0.61584 0.14997 0.32726 1.00000
  O37 O 0.36929 0.19056 0.85202 1.00000
  O38 O 0.86929 0.80944 0.14798 1.00000
  O39 O 0.33725 0.31862 0.68805 1.00000
  O40 O 0.83725 0.68138 0.31195 1.00000

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