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HEAS Data Platform · Materials Science Database

ScH10N3O14

Alexandria ALEX

Alex-ID: agm005238124 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ScH10N3O14
Alex-ID
agm005238124
Elements
4
Sites
112
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,156.57
ų
Cell a
7.1149
Å
Cell b
8.2305
Å
Cell c
20.5326
Å
α angle
85.24
°
β angle
82.38
°
γ angle
76.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH10N3O14
Sc
4.00 · 3.6%
H
40.00 · 35.7%
N
12.00 · 10.7%
O
56.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.4377
eV/atom
Corrected total energy
-689.0289
eV
Raw total energy
-649.7006
eV

Electronic Structure

Indirect band gap
3.1234
eV
Direct band gap
3.1304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2562
μB

Additional Information

Prototype ID

AB3C10D14_4_spg2

Decomposition

H3NO4 ScH7(NO5)2

Computed at

2024-10-20 03:22:19

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: agm005238124).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005238124
data_agm005238124
_cell_length_a     7.11488
_cell_length_b     8.23051
_cell_length_c     20.53261
_cell_angle_alpha  85.23909
_cell_angle_beta   82.37800
_cell_angle_gamma  76.38230
_cell_volume       1156.57149
_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 0.25041 0.24092 0.61114 1.00000
  Sc2 Sc 0.74959 0.75908 0.38886 1.00000
  Sc3 Sc 0.24947 0.76580 0.89013 1.00000
  Sc4 Sc 0.75053 0.23420 0.10987 1.00000
  H1 H 0.20011 0.95490 0.69440 1.00000
  H2 H 0.79989 0.04510 0.30560 1.00000
  H3 H 0.25722 0.89056 0.62320 1.00000
  H4 H 0.74278 0.10944 0.37680 1.00000
  H5 H 0.99527 0.46804 0.69764 1.00000
  H6 H 0.00473 0.53196 0.30236 1.00000
  H7 H 0.88315 0.45738 0.63686 1.00000
  H8 H 0.11685 0.54262 0.36314 1.00000
  H9 H 0.60398 0.04897 0.55160 1.00000
  H10 H 0.39602 0.95103 0.44840 1.00000
  H11 H 0.64247 0.07234 0.62511 1.00000
  H12 H 0.35753 0.92766 0.37489 1.00000
  H13 H 0.29514 0.45277 0.49425 1.00000
  H14 H 0.70486 0.54723 0.50575 1.00000
  H15 H 0.32980 0.54742 0.55621 1.00000
  H16 H 0.67020 0.45258 0.44379 1.00000
  H17 H 0.89740 0.97314 0.94302 1.00000
  H18 H 0.10260 0.02686 0.05698 1.00000
  H19 H 0.86227 0.93880 0.87004 1.00000
  H20 H 0.13773 0.06120 0.12996 1.00000
  H21 H 0.61569 0.55117 0.86361 1.00000
  H22 H 0.38431 0.44883 0.13639 1.00000
  H23 H 0.50377 0.54051 0.80258 1.00000
  H24 H 0.49623 0.45949 0.19742 1.00000
  H25 H 0.16291 0.45402 0.94002 1.00000
  H26 H 0.83709 0.54598 0.05998 1.00000
  H27 H 0.19810 0.54209 0.00341 1.00000
  H28 H 0.80190 0.45791 0.99659 1.00000
  H29 H 0.25440 0.10525 0.87119 1.00000
  H30 H 0.74560 0.89475 0.12881 1.00000
  H31 H 0.47349 0.00700 0.84395 1.00000
  H32 H 0.52651 0.99300 0.15605 1.00000
  H33 H 0.91744 0.97303 0.66547 1.00000
  H34 H 0.08256 0.02697 0.33453 1.00000
  H35 H 0.75630 0.86618 0.67857 1.00000
  H36 H 0.24370 0.13382 0.32143 1.00000
  H37 H 0.71207 0.13879 0.81825 1.00000
  H38 H 0.28793 0.86121 0.18175 1.00000
  H39 H 0.73610 0.00260 0.76711 1.00000
  H40 H 0.26390 0.99740 0.23289 1.00000
  N1 N 0.39532 0.31500 0.71790 1.00000
  N2 N 0.60468 0.68500 0.28210 1.00000
  N3 N 0.09393 0.17045 0.50533 1.00000
  N4 N 0.90607 0.82955 0.49467 1.00000
  N5 N 0.39668 0.81921 0.00060 1.00000
  N6 N 0.60332 0.18079 0.99940 1.00000
  N7 N 0.10659 0.69937 0.77770 1.00000
  N8 N 0.89341 0.30063 0.22230 1.00000
  N9 N 0.92920 0.34035 0.88011 1.00000
  N10 N 0.07080 0.65965 0.11989 1.00000
  N11 N 0.56667 0.67346 0.61481 1.00000
  N12 N 0.43333 0.32654 0.38519 1.00000
  O1 O 0.17828 0.98955 0.64813 1.00000
  O2 O 0.82172 0.01045 0.35187 1.00000
  O3 O 0.46242 0.34624 0.76668 1.00000
  O4 O 0.53758 0.65376 0.23332 1.00000
  O5 O 0.02565 0.14889 0.45593 1.00000
  O6 O 0.97435 0.85111 0.54407 1.00000
  O7 O 0.98712 0.39346 0.66360 1.00000
  O8 O 0.01288 0.60654 0.33640 1.00000
  O9 O 0.32798 0.18380 0.71622 1.00000
  O10 O 0.67202 0.81620 0.28378 1.00000
  O11 O 0.38737 0.40999 0.66519 1.00000
  O12 O 0.61263 0.59001 0.33481 1.00000
  O13 O 0.55126 0.11426 0.59068 1.00000
  O14 O 0.44874 0.88574 0.40932 1.00000
  O15 O 0.99440 0.25180 0.55364 1.00000
  O16 O 0.00560 0.74820 0.44636 1.00000
  O17 O 0.27709 0.11216 0.51287 1.00000
  O18 O 0.72291 0.88784 0.48713 1.00000
  O19 O 0.28685 0.44970 0.54337 1.00000
  O20 O 0.71315 0.55030 0.45663 1.00000
  O21 O 0.95354 0.90518 0.90466 1.00000
  O22 O 0.04646 0.09482 0.09534 1.00000
  O23 O 0.51025 0.61400 0.83718 1.00000
  O24 O 0.48975 0.38600 0.16282 1.00000
  O25 O 0.19812 0.55347 0.95486 1.00000
  O26 O 0.80188 0.44653 0.04514 1.00000
  O27 O 0.46406 0.84416 0.04975 1.00000
  O28 O 0.53594 0.15584 0.95025 1.00000
  O29 O 0.49717 0.73529 0.95318 1.00000
  O30 O 0.50283 0.26471 0.04682 1.00000
  O31 O 0.21371 0.87692 0.99267 1.00000
  O32 O 0.78629 0.12308 0.00733 1.00000
  O33 O 0.33952 0.99384 0.86158 1.00000
  O34 O 0.66048 0.00616 0.13842 1.00000
  O35 O 0.17775 0.82915 0.77843 1.00000
  O36 O 0.82225 0.17085 0.22157 1.00000
  O37 O 0.04081 0.66642 0.72872 1.00000
  O38 O 0.95919 0.33358 0.27128 1.00000
  O39 O 0.10859 0.60784 0.83109 1.00000
  O40 O 0.89141 0.39216 0.16891 1.00000
  O41 O 0.77895 0.97872 0.68227 1.00000
  O42 O 0.22105 0.02128 0.31773 1.00000
  O43 O 0.70561 0.02184 0.81519 1.00000
  O44 O 0.29439 0.97816 0.18481 1.00000
  O45 O 0.90140 0.28764 0.82774 1.00000
  O46 O 0.09860 0.71236 0.17226 1.00000
  O47 O 0.09089 0.28963 0.90376 1.00000
  O48 O 0.90911 0.71037 0.09624 1.00000
  O49 O 0.79449 0.44789 0.91126 1.00000
  O50 O 0.20551 0.55211 0.08874 1.00000
  O51 O 0.41013 0.71976 0.58722 1.00000
  O52 O 0.58987 0.28024 0.41278 1.00000
  O53 O 0.70752 0.56431 0.58716 1.00000
  O54 O 0.29248 0.43569 0.41284 1.00000
  O55 O 0.58194 0.73249 0.66747 1.00000
  O56 O 0.41806 0.26751 0.33253 1.00000
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