NaCa8ScTi10(SiO5)10

Alexandria ALEX

Alex-ID: agm010344053 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaCa8ScTi10(SiO5)10

Alex-ID

agm010344053

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

944.91

Å³

Cell a

5.4853

Cell b

7.5005

Cell c

24.3308

α angle

98.04

β angle

88.06

γ angle

107.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa8ScTi10(SiO5)10

1.00 · 1.3%

8.00 · 10.0%

1.00 · 1.3%

10.00 · 12.5%

50.00 · 62.5%

Energy & Stability

Energy above hull

0.0100

eV/atom

Formation energy

-3.4511

eV/atom

Corrected total energy

-680.8447

Raw total energy

-645.7302

Electronic Structure

Indirect band gap

2.9292

Direct band gap

2.9334

DOS at Fermi level

0.0000

Total magnetisation

-0.0004

μB

Additional Information

Prototype ID

ABC8D10E10F50_0_spg1

Decomposition

CaTiSiO5 NaSc(SiO3)2 TiO2

Computed at

2024-11-08 18:54:56.634721

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: agm010344053).

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 agm010344053
data_agm010344053
_cell_length_a     5.48525
_cell_length_b     7.50052
_cell_length_c     24.33082
_cell_angle_alpha  98.04369
_cell_angle_beta   88.06033
_cell_angle_gamma  107.56819
_cell_volume       944.90889
_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
  Na1 Na 0.40057 0.23745 0.98048 1.00000
  Ca1 Ca 0.21422 0.38174 0.81813 1.00000
  Ca2 Ca 0.81493 0.98418 0.61632 1.00000
  Ca3 Ca 0.40949 0.58278 0.41545 1.00000
  Ca4 Ca 0.00220 0.17791 0.21411 1.00000
  Ca5 Ca 0.99714 0.82015 0.78554 1.00000
  Ca6 Ca 0.59010 0.41887 0.58580 1.00000
  Ca7 Ca 0.18297 0.01631 0.38566 1.00000
  Ca8 Ca 0.77967 0.60901 0.18494 1.00000
  Sc1 Sc 0.59424 0.77728 0.01239 1.00000
  Ti1 Ti 0.60845 0.10356 0.80183 1.00000
  Ti2 Ti 0.31186 0.80550 0.90181 1.00000
  Ti3 Ti 0.20012 0.69974 0.60112 1.00000
  Ti4 Ti 0.90698 0.40179 0.70159 1.00000
  Ti5 Ti 0.79253 0.29697 0.40061 1.00000
  Ti6 Ti 0.50064 0.99974 0.50153 1.00000
  Ti7 Ti 0.38841 0.89404 0.20036 1.00000
  Ti8 Ti 0.09487 0.59719 0.30108 1.00000
  Ti9 Ti 0.98764 0.49222 0.99909 1.00000
  Ti10 Ti 0.68469 0.18655 0.09811 1.00000
  Si1 Si 0.91189 0.07604 0.91544 1.00000
  Si2 Si 0.50409 0.68137 0.71475 1.00000
  Si3 Si 0.70941 0.53136 0.88628 1.00000
  Si4 Si 0.09866 0.28030 0.51422 1.00000
  Si5 Si 0.30851 0.12394 0.68745 1.00000
  Si6 Si 0.69303 0.87807 0.31386 1.00000
  Si7 Si 0.90299 0.72285 0.48649 1.00000
  Si8 Si 0.29082 0.47761 0.11258 1.00000
  Si9 Si 0.49721 0.32133 0.28537 1.00000
  Si10 Si 0.08579 0.90852 0.08296 1.00000
  O1 O 0.52504 0.64473 0.86491 1.00000
  O2 O 0.26873 0.68147 0.96582 1.00000
  O3 O 0.12959 0.24775 0.66919 1.00000
  O4 O 0.02786 0.30034 0.94061 1.00000
  O5 O 0.89268 0.07161 0.84742 1.00000
  O6 O 0.00172 0.61218 0.86218 1.00000
  O7 O 0.85480 0.28147 0.76516 1.00000
  O8 O 0.72491 0.84765 0.46845 1.00000
  O9 O 0.65158 0.89753 0.74397 1.00000
  O10 O 0.63750 0.96709 0.94374 1.00000
  O11 O 0.49391 0.67931 0.64674 1.00000
  O12 O 0.71928 0.55866 0.95513 1.00000
  O13 O 0.59784 0.20609 0.66188 1.00000
  O14 O 0.56919 0.31060 0.85972 1.00000
  O15 O 0.44998 0.88014 0.56429 1.00000
  O16 O 0.31960 0.44604 0.26690 1.00000
  O17 O 0.36492 0.92705 0.83769 1.00000
  O18 O 0.24811 0.49625 0.54340 1.00000
  O19 O 0.21510 0.59813 0.74024 1.00000
  O20 O 0.08784 0.27803 0.44626 1.00000
  O21 O 0.31729 0.12646 0.75548 1.00000
  O22 O 0.19268 0.80514 0.46106 1.00000
  O23 O 0.15969 0.90803 0.65803 1.00000
  O24 O 0.04528 0.47723 0.36320 1.00000
  O25 O 0.90361 0.02960 0.06305 1.00000
  O26 O 0.11486 0.96985 0.93158 1.00000
  O27 O 0.95821 0.52330 0.63669 1.00000
  O28 O 0.84260 0.09357 0.34328 1.00000
  O29 O 0.80962 0.19793 0.53992 1.00000
  O30 O 0.68319 0.87771 0.24598 1.00000
  O31 O 0.91218 0.72446 0.55445 1.00000
  O32 O 0.78704 0.40277 0.25972 1.00000
  O33 O 0.75440 0.50762 0.45673 1.00000
  O34 O 0.64008 0.07439 0.16186 1.00000
  O35 O 0.68580 0.55835 0.73198 1.00000
  O36 O 0.55138 0.12348 0.43628 1.00000
  O37 O 0.43971 0.68453 0.14711 1.00000
  O38 O 0.40339 0.79580 0.33932 1.00000
  O39 O 0.29416 0.50973 0.04668 1.00000
  O40 O 0.50658 0.32243 0.35326 1.00000
  O41 O 0.38419 0.96982 0.05937 1.00000
  O42 O 0.34889 0.10649 0.25527 1.00000
  O43 O 0.27803 0.15632 0.53205 1.00000
  O44 O 0.14296 0.72492 0.23632 1.00000
  O45 O 0.00048 0.38665 0.13652 1.00000
  O46 O 0.09858 0.91407 0.15104 1.00000
  O47 O 0.90766 0.69968 0.05344 1.00000
  O48 O 0.87037 0.75283 0.33177 1.00000
  O49 O 0.75845 0.31744 0.03401 1.00000
  O50 O 0.46434 0.34290 0.12550 1.00000

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