NaCa2Si4O10F
Alexandria ALEXAlex-ID: agm005284780 · Space group: P-1 (#2)
Basic Information
Formula
NaCa2Si4O10F
Alex-ID
agm005284780
Elements
5
Sites
72
Space group
P-1 (#2)
Crystal system
triclinic
Volume
946.35
ų
Cell a
7.0427
Å
Cell b
7.8712
Å
Cell c
19.1271
Å
α angle
94.45
°
β angle
89.81
°
γ angle
116.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaCa2Si4O10F
Na
4.00 · 5.6%
Ca
8.00 · 11.1%
Si
16.00 · 22.2%
O
40.00 · 55.6%
F
4.00 · 5.6%
Energy & Stability
Energy above hull
0.0032
eV/atom
Formation energy
-3.3324
eV/atom
Corrected total energy
-552.0076
eV
Raw total energy
-523.9160
eV
Electronic Structure
Indirect band gap
4.9771
eV
Direct band gap
5.0013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4201
μB
Additional Information
Prototype ID
ABC2D4E10_117_spg2
Decomposition
Na2Si2O5 CaSiO3 CaF2 SiO2
Computed at
2024-10-06 16:01:31
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: agm005284780).
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 agm005284780
data_agm005284780
_cell_length_a 7.04268
_cell_length_b 7.87115
_cell_length_c 19.12712
_cell_angle_alpha 94.44946
_cell_angle_beta 89.81132
_cell_angle_gamma 116.39082
_cell_volume 946.35207
_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 0.86640 0.73667 0.48743 1.00000
Na2 Na 0.13360 0.26333 0.51257 1.00000
Na3 Na 0.86473 0.24088 0.99666 1.00000
Na4 Na 0.13527 0.75912 0.00334 1.00000
Ca1 Ca 0.50151 0.50294 0.71900 1.00000
Ca2 Ca 0.49849 0.49706 0.28100 1.00000
Ca3 Ca 0.52176 0.04655 0.77990 1.00000
Ca4 Ca 0.47824 0.95345 0.22010 1.00000
Ca5 Ca 0.00010 0.50440 0.71593 1.00000
Ca6 Ca 0.99990 0.49560 0.28407 1.00000
Ca7 Ca 0.02028 0.04305 0.78432 1.00000
Ca8 Ca 0.97972 0.95695 0.21568 1.00000
Si1 Si 0.76421 0.47648 0.88012 1.00000
Si2 Si 0.23579 0.52352 0.11988 1.00000
Si3 Si 0.78701 0.01414 0.62188 1.00000
Si4 Si 0.21299 0.98586 0.37812 1.00000
Si5 Si 0.22661 0.01213 0.62205 1.00000
Si6 Si 0.77339 0.98787 0.37795 1.00000
Si7 Si 0.34361 0.18941 0.93105 1.00000
Si8 Si 0.65639 0.81059 0.06895 1.00000
Si9 Si 0.65777 0.82368 0.91010 1.00000
Si10 Si 0.34223 0.17632 0.08990 1.00000
Si11 Si 0.20614 0.47364 0.88042 1.00000
Si12 Si 0.79386 0.52636 0.11958 1.00000
Si13 Si 0.66476 0.33260 0.41059 1.00000
Si14 Si 0.33524 0.66740 0.58941 1.00000
Si15 Si 0.64452 0.29096 0.56939 1.00000
Si16 Si 0.35548 0.70904 0.43061 1.00000
O1 O 0.79319 0.20411 0.39324 1.00000
O2 O 0.20681 0.79589 0.60676 1.00000
O3 O 0.70332 0.39233 0.79993 1.00000
O4 O 0.29668 0.60767 0.20007 1.00000
O5 O 0.18619 0.39100 0.80015 1.00000
O6 O 0.81381 0.60900 0.19985 1.00000
O7 O 0.40955 0.20035 0.39429 1.00000
O8 O 0.59045 0.79965 0.60571 1.00000
O9 O 0.99755 0.50070 0.90895 1.00000
O10 O 0.00245 0.49930 0.09105 1.00000
O11 O 0.71396 0.43505 0.63818 1.00000
O12 O 0.28604 0.56495 0.36182 1.00000
O13 O 0.76923 0.15510 0.56484 1.00000
O14 O 0.23077 0.84490 0.43516 1.00000
O15 O 0.78152 0.68964 0.89819 1.00000
O16 O 0.21848 0.31036 0.10181 1.00000
O17 O 0.38649 0.14950 0.56442 1.00000
O18 O 0.61351 0.85050 0.43558 1.00000
O19 O 0.27347 0.04330 0.86305 1.00000
O20 O 0.72653 0.95670 0.13695 1.00000
O21 O 0.74089 0.99532 0.86087 1.00000
O22 O 0.25911 0.00468 0.13913 1.00000
O23 O 0.70461 0.91281 0.99395 1.00000
O24 O 0.29539 0.08719 0.00605 1.00000
O25 O 0.99408 0.98704 0.59256 1.00000
O26 O 0.00592 0.01296 0.40744 1.00000
O27 O 0.40163 0.68455 0.90131 1.00000
O28 O 0.59837 0.31545 0.09869 1.00000
O29 O 0.29306 0.10277 0.70135 1.00000
O30 O 0.70694 0.89723 0.29865 1.00000
O31 O 0.60236 0.33176 0.93541 1.00000
O32 O 0.39764 0.66824 0.06459 1.00000
O33 O 0.75806 0.52293 0.37042 1.00000
O34 O 0.24194 0.47707 0.62958 1.00000
O35 O 0.21626 0.32395 0.93517 1.00000
O36 O 0.78374 0.67605 0.06483 1.00000
O37 O 0.69853 0.40060 0.49636 1.00000
O38 O 0.30147 0.59940 0.50364 1.00000
O39 O 0.80841 0.10301 0.70135 1.00000
O40 O 0.19159 0.89699 0.29865 1.00000
F1 F 0.63527 0.26392 0.25566 1.00000
F2 F 0.36473 0.73608 0.74434 1.00000
F3 F 0.86919 0.73679 0.73918 1.00000
F4 F 0.13081 0.26321 0.26082 1.00000
