导航

HEAS Data Platform · 材料科学计算数据库

NaCa2TiSi2O8F

Alexandria ALEX

Alex-ID: agm005260118 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
NaCa2TiSi2O8F
Alex-ID
agm005260118
元素数
6
位点数
60
空间群
P1 (#1)
晶系
triclinic
体积
836.01
ų
晶胞参数 a
5.8332
Å
晶胞参数 b
7.5759
Å
晶胞参数 c
19.3023
Å
α 角
101.31
°
β 角
88.19
°
γ 角
90.12
°

组成

元素组成（原子分数）
组成信息
化学式
NaCa2TiSi2O8F
Na
4.00 · 6.7%
Ca
8.00 · 13.3%
Ti
4.00 · 6.7%
Si
8.00 · 13.3%
O
32.00 · 53.3%
F
4.00 · 6.7%

能量与稳定性

凸包上方能量
0.1751
eV/atom
形成能
-3.2281
eV/atom
校正后总能量
-454.2853
eV
原始总能量
-431.8120
eV

电子结构

间接带隙
3.6155
eV
直接带隙
3.6462
eV
费米能级态密度
0.0000
总磁矩
-0.0692
μB

其他信息

原型 ID

ABCD2E2F8_4_spg1

分解产物

Na2TiSiO5 CaTiSiO5 CaSiO3 CaF2

计算时间

2024-10-09 22:49:54

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260118).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005260118
data_agm005260118
_cell_length_a     5.83318
_cell_length_b     7.57588
_cell_length_c     19.30229
_cell_angle_alpha  101.30790
_cell_angle_beta   88.18990
_cell_angle_gamma  90.11897
_cell_volume       836.01298
_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 0.28698 0.74965 0.50015 1.00000
  Na2 Na 0.92853 0.97156 0.00445 1.00000
  Na3 Na 0.02881 0.45475 0.97762 1.00000
  Na4 Na 0.29277 0.21526 0.50018 1.00000
  Ca1 Ca 0.01511 0.65281 0.32464 1.00000
  Ca2 Ca 0.56042 0.32217 0.67988 1.00000
  Ca3 Ca 0.71305 0.82325 0.17887 1.00000
  Ca4 Ca 0.55904 0.83601 0.67268 1.00000
  Ca5 Ca 0.22636 0.64077 0.81783 1.00000
  Ca6 Ca 0.70737 0.31945 0.18200 1.00000
  Ca7 Ca 0.21479 0.14202 0.82006 1.00000
  Ca8 Ca 0.00628 0.13943 0.32379 1.00000
  Ti1 Ti 0.79227 0.94999 0.49884 1.00000
  Ti2 Ti 0.53897 0.22303 0.97416 1.00000
  Ti3 Ti 0.37897 0.74802 0.02770 1.00000
  Ti4 Ti 0.79334 0.36669 0.50215 1.00000
  Si1 Si 0.22350 0.07639 0.15481 1.00000
  Si2 Si 0.50920 0.42936 0.36215 1.00000
  Si3 Si 0.72796 0.89321 0.84195 1.00000
  Si4 Si 0.71482 0.43917 0.85619 1.00000
  Si5 Si 0.04066 0.56927 0.64194 1.00000
  Si6 Si 0.05289 0.04496 0.64692 1.00000
  Si7 Si 0.50581 0.89696 0.35454 1.00000
  Si8 Si 0.22690 0.53784 0.15285 1.00000
  O1 O 0.66729 0.77851 0.05296 1.00000
  O2 O 0.78950 0.57981 0.67791 1.00000
  O3 O 0.66718 0.41851 0.93728 1.00000
  O4 O 0.64249 0.23973 0.06033 1.00000
  O5 O 0.70542 0.02830 0.91767 1.00000
  O6 O 0.24936 0.19789 0.94717 1.00000
  O7 O 0.25942 0.90509 0.32205 1.00000
  O8 O 0.98745 0.58444 0.19633 1.00000
  O9 O 0.63847 0.25299 0.55906 1.00000
  O10 O 0.52825 0.98759 0.43680 1.00000
  O11 O 0.54906 0.43197 0.44560 1.00000
  O12 O 0.25471 0.38414 0.33615 1.00000
  O13 O 0.98201 0.07966 0.19778 1.00000
  O14 O 0.06209 0.04245 0.56332 1.00000
  O15 O 0.73419 0.38247 0.31144 1.00000
  O16 O 0.21228 0.95354 0.07661 1.00000
  O17 O 0.49992 0.88045 0.79691 1.00000
  O18 O 0.22994 0.57240 0.07274 1.00000
  O19 O 0.46211 0.08026 0.19207 1.00000
  O20 O 0.81241 0.08154 0.68867 1.00000
  O21 O 0.98250 0.88458 0.80906 1.00000
  O22 O 0.94576 0.77451 0.44195 1.00000
  O23 O 0.73509 0.88655 0.30528 1.00000
  O24 O 0.97516 0.39715 0.83034 1.00000
  O25 O 0.62809 0.83683 0.55636 1.00000
  O26 O 0.04925 0.48652 0.55707 1.00000
  O27 O 0.28185 0.09815 0.69083 1.00000
  O28 O 0.93781 0.18756 0.44603 1.00000
  O29 O 0.50215 0.39014 0.80557 1.00000
  O30 O 0.46474 0.57214 0.19125 1.00000
  O31 O 0.26170 0.54086 0.68615 1.00000
  O32 O 0.27442 0.70544 0.94016 1.00000
  F1 F 0.72088 0.68189 0.87192 1.00000
  F2 F 0.10165 0.79823 0.63609 1.00000
  F3 F 0.19711 0.29567 0.13106 1.00000
  F4 F 0.49053 0.66699 0.36968 1.00000
获取直接链接