Na2Ca5TiSi4(O8F)2

Alexandria ALEX

Alex-ID: agm005223828 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2Ca5TiSi4(O8F)2

Alex-ID

agm005223828

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

405.58

Å³

Cell a

5.8098

Cell b

7.4274

Cell c

9.7894

α angle

100.98

β angle

101.81

γ angle

90.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Ca5TiSi4(O8F)2

2.00 · 6.7%

5.00 · 16.7%

1.00 · 3.3%

4.00 · 13.3%

16.00 · 53.3%

2.00 · 6.7%

Energy & Stability

Energy above hull

0.0737

eV/atom

Formation energy

-3.2394

eV/atom

Corrected total energy

-221.5890

Raw total energy

-210.3524

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0228

DOS at Fermi level

14.2818

Total magnetisation

2.1652

μB

Additional Information

Prototype ID

AB2C2D4E5F16_0_spg1

Decomposition

Ca4Si2O7F2 NaO4 Na2TiSiO5 CaTiSiO5 CaSiO3 CaF2

Computed at

2023-05-14 08:14:39.736598

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: agm005223828).

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 agm005223828
data_agm005223828
_cell_length_a     5.80977
_cell_length_b     7.42743
_cell_length_c     9.78943
_cell_angle_alpha  100.98409
_cell_angle_beta   101.80505
_cell_angle_gamma  90.02920
_cell_volume       405.57697
_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 0.00090 0.49669 0.00352 1.00000
  Na2 Na 0.79429 0.58884 0.35622 1.00000
  Ca1 Ca 0.50986 0.76478 0.01893 1.00000
  Ca2 Ca 0.49689 0.23614 0.99104 1.00000
  Ca3 Ca 0.80667 0.08432 0.35736 1.00000
  Ca4 Ca 0.20157 0.91203 0.64250 1.00000
  Ca5 Ca 0.18834 0.41453 0.64268 1.00000
  Ti1 Ti 0.99894 0.99766 0.99524 1.00000
  Si1 Si 0.26343 0.34938 0.28637 1.00000
  Si2 Si 0.73543 0.64951 0.71347 1.00000
  Si3 Si 0.25930 0.78551 0.27731 1.00000
  Si4 Si 0.73781 0.21753 0.72214 1.00000
  O1 O 0.75157 0.03512 0.10490 1.00000
  O2 O 0.24873 0.96630 0.89892 1.00000
  O3 O 0.53787 0.83693 0.30015 1.00000
  O4 O 0.45601 0.17408 0.68513 1.00000
  O5 O 0.54209 0.32090 0.34139 1.00000
  O6 O 0.45664 0.66049 0.64800 1.00000
  O7 O 0.21896 0.55957 0.25496 1.00000
  O8 O 0.79301 0.44399 0.75529 1.00000
  O9 O 0.15006 0.82122 0.11482 1.00000
  O10 O 0.83566 0.17202 0.88275 1.00000
  O11 O 0.11468 0.87918 0.39422 1.00000
  O12 O 0.90123 0.13547 0.61096 1.00000
  O13 O 0.18870 0.22134 0.12518 1.00000
  O14 O 0.79741 0.78557 0.87269 1.00000
  O15 O 0.10003 0.31990 0.39618 1.00000
  O16 O 0.92049 0.67345 0.61409 1.00000
  F1 F 0.68904 0.51513 0.10197 1.00000
  F2 F 0.30439 0.48243 0.89161 1.00000

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