Ca5Y7Al16Cr2(SiO24)2

Alexandria ALEX

Alex-ID: agm005249993 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca5Y7Al16Cr2(SiO24)2

Alex-ID

agm005249993

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

895.30

Å³

Cell a

10.5248

Cell b

10.5299

Cell c

10.5029

α angle

109.38

β angle

109.50

γ angle

109.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5Y7Al16Cr2(SiO24)2

5.00 · 6.3%

7.00 · 8.8%

16.00 · 20.0%

2.00 · 2.5%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0332

eV/atom

Formation energy

-3.4502

eV/atom

Corrected total energy

-659.2857

Raw total energy

-621.5498

Electronic Structure

Indirect band gap

0.0546

Direct band gap

0.0940

DOS at Fermi level

14.9324

Total magnetisation

2.6464

μB

Additional Information

Prototype ID

A2B2C5D7E16F48_0_spg1

Decomposition

Ca3Cr2(SiO4)3 Y3Al3Cr2O12 Ca2Al2SiO7 Y3Al5O12 CaCrO4 CaAl4O7

Computed at

2024-10-10 20:28:26

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: agm005249993).

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 agm005249993
data_agm005249993
_cell_length_a     10.52478
_cell_length_b     10.52988
_cell_length_c     10.50293
_cell_angle_alpha  109.38033
_cell_angle_beta   109.49562
_cell_angle_gamma  109.60425
_cell_volume       895.29564
_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
  Ca1 Ca 0.62957 0.25260 0.87618 1.00000
  Ca2 Ca 0.75611 0.62924 0.87282 1.00000
  Ca3 Ca 0.87552 0.75514 0.62710 1.00000
  Ca4 Ca 0.74825 0.12310 0.37394 1.00000
  Ca5 Ca 0.87677 0.62209 0.24545 1.00000
  Y1 Y 0.25460 0.88073 0.62939 1.00000
  Y2 Y 0.12330 0.37345 0.75045 1.00000
  Y3 Y 0.12276 0.24885 0.37708 1.00000
  Y4 Y 0.24234 0.36814 0.12533 1.00000
  Y5 Y 0.62906 0.88102 0.75734 1.00000
  Y6 Y 0.37616 0.74936 0.12210 1.00000
  Y7 Y 0.37762 0.12404 0.25140 1.00000
  Al1 Al 0.12383 0.75052 0.87789 1.00000
  Al2 Al 0.99742 0.00574 0.49987 1.00000
  Al3 Al 0.00209 0.50003 0.99934 1.00000
  Al4 Al 0.37739 0.62667 0.74852 1.00000
  Al5 Al 0.24674 0.12114 0.87373 1.00000
  Al6 Al 0.25411 0.62675 0.37578 1.00000
  Al7 Al 0.99469 0.99245 0.99256 1.00000
  Al8 Al 0.37187 0.24530 0.62236 1.00000
  Al9 Al 0.49646 0.49702 0.49679 1.00000
  Al10 Al 0.50182 0.00313 0.50949 1.00000
  Al11 Al 0.75105 0.88019 0.12584 1.00000
  Al12 Al 0.74310 0.37029 0.62261 1.00000
  Al13 Al 0.62024 0.37228 0.24824 1.00000
  Al14 Al 0.50115 0.00158 0.00287 1.00000
  Al15 Al 0.87484 0.12505 0.74998 1.00000
  Al16 Al 0.87620 0.25000 0.12007 1.00000
  Cr1 Cr 0.99611 0.50137 0.49966 1.00000
  Cr2 Cr 0.50866 0.50161 0.99880 1.00000
  Si1 Si 0.12548 0.87309 0.25124 1.00000
  Si2 Si 0.62665 0.75302 0.37773 1.00000
  O1 O 0.10129 0.98389 0.67342 1.00000
  O2 O 0.02289 0.32011 0.90305 1.00000
  O3 O 0.12224 0.59756 0.91813 1.00000
  O4 O 0.08663 0.69914 0.68160 1.00000
  O5 O 0.08513 0.88704 0.39365 1.00000
  O6 O 0.10351 0.62073 0.42413 1.00000
  O7 O 0.18023 0.47861 0.59971 1.00000
  O8 O 0.41787 0.82029 0.80220 1.00000
  O9 O 0.30389 0.32289 0.92530 1.00000
  O10 O 0.38166 0.58170 0.90107 1.00000
  O11 O 0.02153 0.19543 0.12213 1.00000
  O12 O 0.30982 0.91473 0.30331 1.00000
  O13 O 0.17986 0.20282 0.58354 1.00000
  O14 O 0.20653 0.58245 0.18055 1.00000
  O15 O 0.40042 0.82167 0.52228 1.00000
  O16 O 0.29723 0.47777 0.37993 1.00000
  O17 O 0.31996 0.90060 0.02544 1.00000
  O18 O 0.11731 0.00565 0.20036 1.00000
  O19 O 0.51585 0.61978 0.69022 1.00000
  O20 O 0.39466 0.07406 0.88351 1.00000
  O21 O 0.51331 0.40107 0.81798 1.00000
  O22 O 0.37635 0.29641 0.47688 1.00000
  O23 O 0.57414 0.88629 0.38237 1.00000
  O24 O 0.19597 0.11615 0.01929 1.00000
  O25 O 0.80096 0.88471 0.98148 1.00000
  O26 O 0.41513 0.09632 0.61804 1.00000
  O27 O 0.60984 0.69751 0.50351 1.00000
  O28 O 0.49500 0.60842 0.19267 1.00000
  O29 O 0.59345 0.91296 0.11570 1.00000
  O30 O 0.47404 0.37827 0.29615 1.00000
  O31 O 0.88058 0.98368 0.80380 1.00000
  O32 O 0.68187 0.09640 0.98394 1.00000
  O33 O 0.68929 0.50898 0.60360 1.00000
  O34 O 0.59273 0.17312 0.47896 1.00000
  O35 O 0.80867 0.42295 0.82068 1.00000
  O36 O 0.80693 0.80846 0.41389 1.00000
  O37 O 0.67969 0.07711 0.69622 1.00000
  O38 O 0.98342 0.80297 0.88189 1.00000
  O39 O 0.61683 0.41728 0.09914 1.00000
  O40 O 0.69696 0.68109 0.08069 1.00000
  O41 O 0.57706 0.17953 0.19739 1.00000
  O42 O 0.81684 0.51566 0.40160 1.00000
  O43 O 0.90249 0.38808 0.58341 1.00000
  O44 O 0.92303 0.12288 0.60299 1.00000
  O45 O 0.92516 0.31058 0.32065 1.00000
  O46 O 0.89313 0.40509 0.08344 1.00000
  O47 O 0.00057 0.69280 0.10872 1.00000
  O48 O 0.90608 0.02330 0.31941 1.00000

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