Sr5As5HO18

Alexandria ALEX

Alex-ID: agm005239782 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sr5As5HO18

Alex-ID

agm005239782

Elements

Sites

116

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,755.55

Å³

Cell a

7.2688

Cell b

7.2594

Cell c

33.6364

α angle

81.53

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5As5HO18

20.00 · 17.2%

4.00 · 3.4%

72.00 · 62.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.4667

eV/atom

Corrected total energy

-783.0537

Raw total energy

-732.4888

Electronic Structure

Indirect band gap

3.4067

Direct band gap

3.4067

DOS at Fermi level

0.0000

Total magnetisation

0.0035

μB

Additional Information

Prototype ID

AB5C5D18_0_spg14

Decomposition

Sr5As5HO18

Computed at

2023-04-30 05:53:21.685720

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: agm005239782).

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 agm005239782
data_agm005239782
_cell_length_a     7.26880
_cell_length_b     7.25935
_cell_length_c     33.63638
_cell_angle_alpha  81.53444
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1755.54650
_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
  Sr1 Sr 0.84844 0.16848 0.24606 1.00000
  Sr2 Sr 0.65156 0.16848 0.74606 1.00000
  Sr3 Sr 0.15156 0.83152 0.75394 1.00000
  Sr4 Sr 0.34844 0.83152 0.25394 1.00000
  Sr5 Sr 0.59890 0.66780 0.44341 1.00000
  Sr6 Sr 0.90110 0.66780 0.94341 1.00000
  Sr7 Sr 0.40110 0.33220 0.55659 1.00000
  Sr8 Sr 0.09890 0.33220 0.05659 1.00000
  Sr9 Sr 0.15387 0.32271 0.44604 1.00000
  Sr10 Sr 0.34613 0.32271 0.94604 1.00000
  Sr11 Sr 0.84613 0.67729 0.55396 1.00000
  Sr12 Sr 0.65387 0.67729 0.05396 1.00000
  Sr13 Sr 0.11600 0.99556 0.35512 1.00000
  Sr14 Sr 0.38400 0.99556 0.85512 1.00000
  Sr15 Sr 0.88400 0.00444 0.64488 1.00000
  Sr16 Sr 0.61600 0.00444 0.14488 1.00000
  Sr17 Sr 0.77218 0.46139 0.34373 1.00000
  Sr18 Sr 0.72782 0.46139 0.84373 1.00000
  Sr19 Sr 0.22782 0.53861 0.65627 1.00000
  Sr20 Sr 0.27218 0.53861 0.15627 1.00000
  As1 As 0.65564 0.20613 0.45785 1.00000
  As2 As 0.84436 0.20613 0.95785 1.00000
  As3 As 0.34436 0.79387 0.54215 1.00000
  As4 As 0.15564 0.79387 0.04215 1.00000
  As5 As 0.89965 0.18809 0.53926 1.00000
  As6 As 0.60035 0.18809 0.03926 1.00000
  As7 As 0.10035 0.81191 0.46074 1.00000
  As8 As 0.39965 0.81191 0.96074 1.00000
  As9 As 0.33918 0.30904 0.26661 1.00000
  As10 As 0.16082 0.30904 0.76661 1.00000
  As11 As 0.66082 0.69096 0.73339 1.00000
  As12 As 0.83918 0.69096 0.23339 1.00000
  As13 As 0.29391 0.50012 0.34809 1.00000
  As14 As 0.20609 0.50012 0.84809 1.00000
  As15 As 0.70609 0.49988 0.65191 1.00000
  As16 As 0.79391 0.49988 0.15191 1.00000
  As17 As 0.67328 0.91881 0.34274 1.00000
  As18 As 0.82672 0.91881 0.84274 1.00000
  As19 As 0.32672 0.08119 0.65726 1.00000
  As20 As 0.17328 0.08119 0.15726 1.00000
  H1 H 0.51355 0.02711 0.39465 1.00000
  H2 H 0.98645 0.02711 0.89465 1.00000
  H3 H 0.48645 0.97289 0.60535 1.00000
  H4 H 0.01355 0.97289 0.10535 1.00000
  O1 O 0.57044 0.02612 0.43647 1.00000
  O2 O 0.92956 0.02612 0.93647 1.00000
  O3 O 0.42956 0.97388 0.56353 1.00000
  O4 O 0.07044 0.97388 0.06353 1.00000
  O5 O 0.79763 0.35983 0.42911 1.00000
  O6 O 0.70237 0.35983 0.92911 1.00000
  O7 O 0.20237 0.64017 0.57089 1.00000
  O8 O 0.29763 0.64017 0.07089 1.00000
  O9 O 0.48517 0.32811 0.47749 1.00000
  O10 O 0.01483 0.32811 0.97749 1.00000
  O11 O 0.51483 0.67189 0.52251 1.00000
  O12 O 0.98517 0.67189 0.02251 1.00000
  O13 O 0.79205 0.08923 0.49848 1.00000
  O14 O 0.70795 0.08923 0.99848 1.00000
  O15 O 0.20795 0.91077 0.50152 1.00000
  O16 O 0.29205 0.91077 0.00152 1.00000
  O17 O 0.09450 0.29660 0.52034 1.00000
  O18 O 0.40550 0.29660 0.02034 1.00000
  O19 O 0.90550 0.70340 0.47966 1.00000
  O20 O 0.59450 0.70340 0.97966 1.00000
  O21 O 0.92454 0.98957 0.57237 1.00000
  O22 O 0.57546 0.98957 0.07237 1.00000
  O23 O 0.07546 0.01043 0.42763 1.00000
  O24 O 0.42454 0.01043 0.92763 1.00000
  O25 O 0.75454 0.33913 0.55732 1.00000
  O26 O 0.74546 0.33913 0.05732 1.00000
  O27 O 0.24546 0.66087 0.44268 1.00000
  O28 O 0.25454 0.66087 0.94268 1.00000
  O29 O 0.11813 0.35352 0.36641 1.00000
  O30 O 0.38187 0.35352 0.86641 1.00000
  O31 O 0.88187 0.64648 0.63359 1.00000
  O32 O 0.61813 0.64648 0.13359 1.00000
  O33 O 0.46417 0.49818 0.38281 1.00000
  O34 O 0.03583 0.49818 0.88281 1.00000
  O35 O 0.53583 0.50182 0.61719 1.00000
  O36 O 0.96417 0.50182 0.11719 1.00000
  O37 O 0.20560 0.70577 0.32547 1.00000
  O38 O 0.29440 0.70577 0.82547 1.00000
  O39 O 0.79440 0.29423 0.67453 1.00000
  O40 O 0.70560 0.29423 0.17453 1.00000
  O41 O 0.42688 0.39807 0.31107 1.00000
  O42 O 0.07312 0.39807 0.81107 1.00000
  O43 O 0.57312 0.60193 0.68893 1.00000
  O44 O 0.92688 0.60193 0.18893 1.00000
  O45 O 0.30607 0.50541 0.23323 1.00000
  O46 O 0.19393 0.50541 0.73323 1.00000
  O47 O 0.69393 0.49459 0.76677 1.00000
  O48 O 0.80607 0.49459 0.26677 1.00000
  O49 O 0.50124 0.16063 0.25380 1.00000
  O50 O 0.99876 0.16063 0.75380 1.00000
  O51 O 0.49876 0.83937 0.74620 1.00000
  O52 O 0.00124 0.83937 0.24620 1.00000
  O53 O 0.15421 0.17678 0.28431 1.00000
  O54 O 0.34579 0.17678 0.78431 1.00000
  O55 O 0.84579 0.82322 0.71569 1.00000
  O56 O 0.65421 0.82322 0.21569 1.00000
  O57 O 0.80007 0.11634 0.32724 1.00000
  O58 O 0.69993 0.11634 0.82724 1.00000
  O59 O 0.19993 0.88366 0.67276 1.00000
  O60 O 0.30007 0.88366 0.17276 1.00000
  O61 O 0.61351 0.79571 0.30587 1.00000
  O62 O 0.88649 0.79571 0.80587 1.00000
  O63 O 0.38649 0.20429 0.69413 1.00000
  O64 O 0.11351 0.20429 0.19413 1.00000
  O65 O 0.80421 0.77543 0.37699 1.00000
  O66 O 0.69579 0.77543 0.87699 1.00000
  O67 O 0.19579 0.22457 0.62301 1.00000
  O68 O 0.30421 0.22457 0.12301 1.00000
  O69 O 0.47171 0.98788 0.36721 1.00000
  O70 O 0.02829 0.98788 0.86721 1.00000
  O71 O 0.52829 0.01212 0.63279 1.00000
  O72 O 0.97171 0.01212 0.13279 1.00000

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