Ca4Ce2TiSi4(BO6)4

Alexandria ALEX

Alex-ID: agm006222285 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Ca4Ce2TiSi4(BO6)4

Alex-ID

agm006222285

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

883.11

Å³

Cell a

4.8116

Cell b

10.3628

Cell c

19.0938

α angle

68.06

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4Ce2TiSi4(BO6)4

8.00 · 10.3%

4.00 · 5.1%

2.00 · 2.6%

8.00 · 10.3%

48.00 · 61.5%

Energy & Stability

Energy above hull

0.0272

eV/atom

Formation energy

-3.3608

eV/atom

Corrected total energy

-652.4850

Raw total energy

-618.7751

Electronic Structure

Indirect band gap

1.3275

Direct band gap

1.3410

DOS at Fermi level

-0.0073

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB2C4D4E4F24_0_spg13

Decomposition

CaSiO3 CaSi2(BO4)2 CaTiSiO5 Ca2B6O11 CeO2

Computed at

2024-03-19 22:19:15

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: agm006222285).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006222285
data_agm006222285
_cell_length_a     4.81162
_cell_length_b     10.36279
_cell_length_c     19.09377
_cell_angle_alpha  68.06253
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       883.11375
_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 0.00400 0.33833 0.24557 1.00000
  Ca2 Ca 0.00400 0.66167 0.25443 1.00000
  Ca3 Ca 0.99600 0.66167 0.75443 1.00000
  Ca4 Ca 0.99600 0.33833 0.74557 1.00000
  Ca5 Ca 0.97278 0.07180 0.15565 1.00000
  Ca6 Ca 0.97278 0.92820 0.34435 1.00000
  Ca7 Ca 0.02722 0.92820 0.84435 1.00000
  Ca8 Ca 0.02722 0.07180 0.65565 1.00000
  Ce1 Ce 0.02303 0.34591 0.46258 1.00000
  Ce2 Ce 0.02303 0.65409 0.03742 1.00000
  Ce3 Ce 0.97697 0.65409 0.53742 1.00000
  Ce4 Ce 0.97697 0.34591 0.96258 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.48657 0.64428 0.39881 1.00000
  Si2 Si 0.48657 0.35572 0.10119 1.00000
  Si3 Si 0.51343 0.35572 0.60119 1.00000
  Si4 Si 0.51343 0.64428 0.89881 1.00000
  Si5 Si 0.50791 0.83793 0.11502 1.00000
  Si6 Si 0.50791 0.16207 0.38498 1.00000
  Si7 Si 0.49209 0.16207 0.88498 1.00000
  Si8 Si 0.49209 0.83793 0.61502 1.00000
  B1 B 0.52930 0.44977 0.32835 1.00000
  B2 B 0.52930 0.55023 0.17165 1.00000
  B3 B 0.47070 0.55023 0.67165 1.00000
  B4 B 0.47070 0.44977 0.82835 1.00000
  B5 B 0.47003 0.86620 0.25521 1.00000
  B6 B 0.47003 0.13380 0.24479 1.00000
  B7 B 0.52997 0.13380 0.74479 1.00000
  B8 B 0.52997 0.86620 0.75521 1.00000
  O1 O 0.24114 0.43906 0.04111 1.00000
  O2 O 0.24114 0.56094 0.45889 1.00000
  O3 O 0.75886 0.56094 0.95889 1.00000
  O4 O 0.75886 0.43906 0.54111 1.00000
  O5 O 0.32249 0.24270 0.17509 1.00000
  O6 O 0.32249 0.75730 0.32491 1.00000
  O7 O 0.67751 0.75730 0.82491 1.00000
  O8 O 0.67751 0.24270 0.67509 1.00000
  O9 O 0.71117 0.72209 0.43321 1.00000
  O10 O 0.71117 0.27791 0.06679 1.00000
  O11 O 0.28883 0.27791 0.56679 1.00000
  O12 O 0.28883 0.72209 0.93321 1.00000
  O13 O 0.66641 0.53647 0.36854 1.00000
  O14 O 0.66641 0.46353 0.13146 1.00000
  O15 O 0.33359 0.46353 0.63146 1.00000
  O16 O 0.33359 0.53647 0.86854 1.00000
  O17 O 0.15993 0.14514 0.02792 1.00000
  O18 O 0.15993 0.85486 0.47208 1.00000
  O19 O 0.84007 0.85486 0.97208 1.00000
  O20 O 0.84007 0.14514 0.52792 1.00000
  O21 O 0.76184 0.14493 0.24347 1.00000
  O22 O 0.76184 0.85507 0.25653 1.00000
  O23 O 0.23816 0.85507 0.75653 1.00000
  O24 O 0.23816 0.14493 0.74347 1.00000
  O25 O 0.23359 0.44280 0.33644 1.00000
  O26 O 0.23359 0.55720 0.16356 1.00000
  O27 O 0.76641 0.55720 0.66356 1.00000
  O28 O 0.76641 0.44280 0.83644 1.00000
  O29 O 0.67704 0.31067 0.36700 1.00000
  O30 O 0.67704 0.68933 0.13300 1.00000
  O31 O 0.32296 0.68933 0.63300 1.00000
  O32 O 0.32296 0.31067 0.86700 1.00000
  O33 O 0.33857 0.83679 0.19012 1.00000
  O34 O 0.33857 0.16321 0.30988 1.00000
  O35 O 0.66143 0.16321 0.80988 1.00000
  O36 O 0.66143 0.83679 0.69012 1.00000
  O37 O 0.74500 0.04314 0.41249 1.00000
  O38 O 0.74500 0.95686 0.08751 1.00000
  O39 O 0.25500 0.95686 0.58751 1.00000
  O40 O 0.25500 0.04314 0.91249 1.00000
  O41 O 0.25670 0.15431 0.44363 1.00000
  O42 O 0.25670 0.84569 0.05637 1.00000
  O43 O 0.74330 0.84569 0.55637 1.00000
  O44 O 0.74330 0.15431 0.94363 1.00000
  O45 O 0.34581 0.00000 0.25000 1.00000
  O46 O 0.65419 0.00000 0.75000 1.00000
  O47 O 0.63969 0.50000 0.25000 1.00000
  O48 O 0.36031 0.50000 0.75000 1.00000

Get direct link