Sc2As4O13

Alexandria ALEX

Alex-ID: agm007911044 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sc2As4O13

Alex-ID

agm007911044

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,165.16

Å³

Cell a

9.6387

Cell b

8.8339

Cell c

14.2174

α angle

74.26

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc2As4O13

8.00 · 10.5%

16.00 · 21.1%

52.00 · 68.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.2901

eV/atom

Corrected total energy

-556.9210

Raw total energy

-520.4019

Electronic Structure

Indirect band gap

3.1556

Direct band gap

3.1577

DOS at Fermi level

0.0000

Total magnetisation

0.0004

μB

Additional Information

Prototype ID

A2B4C13_30_spg14

Decomposition

Sc2As4O13

Computed at

2024-08-24 23:46:31.339374

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: agm007911044).

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 agm007911044
data_agm007911044
_cell_length_a     9.63868
_cell_length_b     8.83385
_cell_length_c     14.21736
_cell_angle_alpha  74.25903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1165.16278
_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
  Sc1 Sc 0.99797 0.53485 0.78350 1.00000
  Sc2 Sc 0.50203 0.53485 0.28350 1.00000
  Sc3 Sc 0.00079 0.93957 0.77018 1.00000
  Sc4 Sc 0.50079 0.06043 0.72982 1.00000
  Sc5 Sc 0.49921 0.93957 0.27018 1.00000
  Sc6 Sc 0.99921 0.06043 0.22982 1.00000
  Sc7 Sc 0.49797 0.46515 0.71650 1.00000
  Sc8 Sc 0.00203 0.46515 0.21650 1.00000
  As1 As 0.76506 0.63729 0.56883 1.00000
  As2 As 0.26576 0.78392 0.65706 1.00000
  As3 As 0.70057 0.71593 0.83642 1.00000
  As4 As 0.73494 0.63729 0.06883 1.00000
  As5 As 0.75377 0.00854 0.56656 1.00000
  As6 As 0.23424 0.78392 0.15706 1.00000
  As7 As 0.79943 0.71593 0.33642 1.00000
  As8 As 0.25377 0.99146 0.93344 1.00000
  As9 As 0.74623 0.00854 0.06656 1.00000
  As10 As 0.20057 0.28407 0.66358 1.00000
  As11 As 0.76576 0.21608 0.84294 1.00000
  As12 As 0.24623 0.99146 0.43344 1.00000
  As13 As 0.26506 0.36271 0.93117 1.00000
  As14 As 0.29943 0.28407 0.16358 1.00000
  As15 As 0.73424 0.21608 0.34294 1.00000
  As16 As 0.23494 0.36271 0.43117 1.00000
  O1 O 0.62477 0.52115 0.59099 1.00000
  O2 O 0.89703 0.60466 0.64770 1.00000
  O3 O 0.34327 0.61668 0.64953 1.00000
  O4 O 0.62239 0.61279 0.76772 1.00000
  O5 O 0.87523 0.52115 0.09099 1.00000
  O6 O 0.65456 0.61954 0.95936 1.00000
  O7 O 0.69883 0.83478 0.53501 1.00000
  O8 O 0.12499 0.75043 0.73429 1.00000
  O9 O 0.87950 0.71854 0.82834 1.00000
  O10 O 0.60297 0.60466 0.14770 1.00000
  O11 O 0.17856 0.87033 0.54392 1.00000
  O12 O 0.15673 0.61668 0.14953 1.00000
  O13 O 0.87761 0.61279 0.26772 1.00000
  O14 O 0.38128 0.91095 0.68067 1.00000
  O15 O 0.88963 0.96658 0.64136 1.00000
  O16 O 0.64049 0.90183 0.80881 1.00000
  O17 O 0.84544 0.61954 0.45936 1.00000
  O18 O 0.80117 0.83478 0.03501 1.00000
  O19 O 0.37501 0.75043 0.23429 1.00000
  O20 O 0.62050 0.71854 0.32834 1.00000
  O21 O 0.11385 0.90503 0.90134 1.00000
  O22 O 0.32144 0.87033 0.04392 1.00000
  O23 O 0.61385 0.09497 0.59866 1.00000
  O24 O 0.14049 0.09817 0.69119 1.00000
  O25 O 0.38963 0.03342 0.85864 1.00000
  O26 O 0.11872 0.91095 0.18067 1.00000
  O27 O 0.88128 0.08905 0.81933 1.00000
  O28 O 0.61037 0.96658 0.14136 1.00000
  O29 O 0.85951 0.90183 0.30881 1.00000
  O30 O 0.38615 0.90503 0.40134 1.00000
  O31 O 0.67856 0.12967 0.95608 1.00000
  O32 O 0.88615 0.09497 0.09866 1.00000
  O33 O 0.37950 0.28146 0.67166 1.00000
  O34 O 0.62499 0.24957 0.76571 1.00000
  O35 O 0.19883 0.16522 0.96499 1.00000
  O36 O 0.15456 0.38046 0.54064 1.00000
  O37 O 0.35951 0.09817 0.19119 1.00000
  O38 O 0.11037 0.03342 0.35864 1.00000
  O39 O 0.61872 0.08905 0.31933 1.00000
  O40 O 0.12239 0.38721 0.73228 1.00000
  O41 O 0.84327 0.38332 0.85047 1.00000
  O42 O 0.82144 0.12967 0.45608 1.00000
  O43 O 0.39703 0.39534 0.85230 1.00000
  O44 O 0.12050 0.28146 0.17166 1.00000
  O45 O 0.87501 0.24957 0.26571 1.00000
  O46 O 0.30117 0.16522 0.46499 1.00000
  O47 O 0.34544 0.38046 0.04064 1.00000
  O48 O 0.12477 0.47885 0.90901 1.00000
  O49 O 0.37761 0.38721 0.23228 1.00000
  O50 O 0.65673 0.38332 0.35047 1.00000
  O51 O 0.10297 0.39534 0.35230 1.00000
  O52 O 0.37523 0.47885 0.40901 1.00000

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