CaAl2(SiO5)2

Alexandria ALEX

Alex-ID: agm005278404 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

CaAl2(SiO5)2

Alex-ID

agm005278404

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

335.26

Å³

Cell a

13.8953

Cell b

4.7853

Cell c

5.1941

α angle

76.10

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaAl2(SiO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.3537

eV/atom

Formation energy

-2.6753

eV/atom

Corrected total energy

-220.1016

Raw total energy

-206.0558

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0437

DOS at Fermi level

8.9277

Total magnetisation

4.1024

μB

Additional Information

Prototype ID

AB2C2D10_47_spg11

Decomposition

CaO10 Si6O13 Al2SiO5 CaAl2(SiO4)2

Computed at

2023-05-14 05:22:20.563478

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: agm005278404).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005278404
data_agm005278404
_cell_length_a     13.89533
_cell_length_b     4.78529
_cell_length_c     5.19414
_cell_angle_alpha  76.10115
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.26285
_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 0.75000 0.89061 0.69501 1.00000
  Ca2 Ca 0.25000 0.10939 0.30499 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.34339 0.40442 0.71996 1.00000
  Si2 Si 0.84339 0.59558 0.28004 1.00000
  Si3 Si 0.65661 0.59558 0.28004 1.00000
  Si4 Si 0.15661 0.40442 0.71996 1.00000
  O1 O 0.75000 0.83395 0.14022 1.00000
  O2 O 0.25000 0.16605 0.85978 1.00000
  O3 O 0.36729 0.47519 0.02169 1.00000
  O4 O 0.86729 0.52481 0.97831 1.00000
  O5 O 0.63271 0.52481 0.97831 1.00000
  O6 O 0.13271 0.47519 0.02169 1.00000
  O7 O 0.11450 0.16638 0.55437 1.00000
  O8 O 0.61450 0.83362 0.44563 1.00000
  O9 O 0.88550 0.83362 0.44563 1.00000
  O10 O 0.38550 0.16638 0.55437 1.00000
  O11 O 0.47944 0.08335 0.07826 1.00000
  O12 O 0.97944 0.91665 0.92174 1.00000
  O13 O 0.52056 0.91665 0.92174 1.00000
  O14 O 0.02056 0.08335 0.07826 1.00000
  O15 O 0.45044 0.62338 0.63216 1.00000
  O16 O 0.95044 0.37662 0.36784 1.00000
  O17 O 0.54956 0.37662 0.36784 1.00000
  O18 O 0.04956 0.62338 0.63216 1.00000
  O19 O 0.75000 0.39189 0.45556 1.00000
  O20 O 0.25000 0.60811 0.54444 1.00000

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