Ti17(NO4)6

Alexandria ALEX

Alex-ID: agm005265656 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ti17(NO4)6

Alex-ID

agm005265656

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,111.57

Å³

晶胞参数 a

7.6269

晶胞参数 b

14.6310

晶胞参数 c

10.7470

α 角

92.70

β 角

69.21

γ 角

97.49

组成

元素组成（原子分数）

组成信息

化学式

Ti17(NO4)6

34.00 · 36.2%

12.00 · 12.8%

48.00 · 51.1%

能量与稳定性

凸包上方能量

0.0353

eV/atom

形成能

-3.0591

eV/atom

校正后总能量

-889.4059

原始总能量

-855.6960

电子结构

间接带隙

0.0000

直接带隙

0.0084

费米能级态密度

15.2997

总磁矩

0.0002

μB

其他信息

原型 ID

A6B17C24_9_spg2

分解产物

Ti5N6 TiO2

计算时间

2024-10-06 10:47:58

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: agm005265656).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005265656
data_agm005265656
_cell_length_a     7.62686
_cell_length_b     14.63103
_cell_length_c     10.74696
_cell_angle_alpha  92.70298
_cell_angle_beta   69.20709
_cell_angle_gamma  97.48829
_cell_volume       1111.57139
_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
  Ti1 Ti 0.02534 0.24272 0.07081 1.00000
  Ti2 Ti 0.19803 0.90775 0.05795 1.00000
  Ti3 Ti 0.01343 0.90505 0.42554 1.00000
  Ti4 Ti 0.00948 0.53620 0.75006 1.00000
  Ti5 Ti 0.34962 0.57360 0.07648 1.00000
  Ti6 Ti 0.15598 0.13026 0.24980 1.00000
  Ti7 Ti 0.15864 0.75968 0.57628 1.00000
  Ti8 Ti 0.32385 0.79714 0.24994 1.00000
  Ti9 Ti 0.17470 0.57365 0.42372 1.00000
  Ti10 Ti 0.13530 0.42558 0.94205 1.00000
  Ti11 Ti 0.17735 0.20307 0.75020 1.00000
  Ti12 Ti 0.34702 0.24198 0.42706 1.00000
  Ti13 Ti 0.31991 0.42828 0.57446 1.00000
  Ti14 Ti 0.50637 0.90800 0.44113 1.00000
  Ti15 Ti 0.52381 0.24198 0.07311 1.00000
  Ti16 Ti 0.68906 0.90520 0.07463 1.00000
  Ti17 Ti 0.49163 0.46724 0.25031 1.00000
  Ti18 Ti 0.48737 0.09071 0.57063 1.00000
  Ti19 Ti 0.64481 0.75969 0.57634 1.00000
  Ti20 Ti 0.68853 0.57365 0.42366 1.00000
  Ti21 Ti 0.65920 0.13050 0.25014 1.00000
  Ti22 Ti 0.50863 0.53624 0.75006 1.00000
  Ti23 Ti 0.47269 0.75970 0.92359 1.00000
  Ti24 Ti 0.30800 0.09061 0.92919 1.00000
  Ti25 Ti 0.86064 0.57363 0.07641 1.00000
  Ti26 Ti 0.82470 0.79710 0.24994 1.00000
  Ti27 Ti 0.82696 0.42533 0.55887 1.00000
  Ti28 Ti 0.67414 0.20283 0.74986 1.00000
  Ti29 Ti 0.64428 0.42813 0.92537 1.00000
  Ti30 Ti 0.84170 0.86609 0.74969 1.00000
  Ti31 Ti 0.84596 0.24263 0.42937 1.00000
  Ti32 Ti 0.98631 0.09135 0.57294 1.00000
  Ti33 Ti 0.80952 0.09136 0.92689 1.00000
  Ti34 Ti 0.98371 0.75973 0.92352 1.00000
  N1 N 0.08642 0.84573 0.24990 1.00000
  N2 N 0.27464 0.52295 0.25011 1.00000
  N3 N 0.05869 0.81038 0.74989 1.00000
  N4 N 0.58665 0.84573 0.24964 1.00000
  N5 N 0.24691 0.48761 0.75010 1.00000
  N6 N 0.41977 0.17952 0.25003 1.00000
  N7 N 0.59660 0.81035 0.74992 1.00000
  N8 N 0.41375 0.15534 0.75006 1.00000
  N9 N 0.73673 0.52298 0.25008 1.00000
  N10 N 0.91959 0.17799 0.24994 1.00000
  N11 N 0.74668 0.48760 0.75036 1.00000
  N12 N 0.91356 0.15381 0.74997 1.00000
  O1 O 0.11284 0.54972 0.04910 1.00000
  O2 O 0.03550 0.36254 0.10796 1.00000
  O3 O 0.43552 0.87510 0.06478 1.00000
  O4 O 0.37109 0.69875 0.11978 1.00000
  O5 O 0.08464 0.20759 0.43554 1.00000
  O6 O 0.19585 0.03233 0.12360 1.00000
  O7 O 0.26930 0.20891 0.06685 1.00000
  O8 O 0.08118 0.45810 0.56517 1.00000
  O9 O 0.10727 0.63457 0.61978 1.00000
  O10 O 0.25215 0.87524 0.43483 1.00000
  O11 O 0.22606 0.69876 0.38022 1.00000
  O12 O 0.06637 0.03187 0.38271 1.00000
  O13 O 0.24870 0.12574 0.56446 1.00000
  O14 O 0.41450 0.53889 0.44046 1.00000
  O15 O 0.22049 0.78361 0.95090 1.00000
  O16 O 0.29784 0.97080 0.89204 1.00000
  O17 O 0.53216 0.36480 0.11960 1.00000
  O18 O 0.60485 0.53817 0.05933 1.00000
  O19 O 0.13749 0.30101 0.87640 1.00000
  O20 O 0.06403 0.12442 0.93315 1.00000
  O21 O 0.42225 0.78490 0.54791 1.00000
  O22 O 0.26696 0.30146 0.61729 1.00000
  O23 O 0.43765 0.97105 0.60754 1.00000
  O24 O 0.39998 0.36494 0.38080 1.00000
  O25 O 0.69969 0.03207 0.11707 1.00000
  O26 O 0.85848 0.69880 0.11976 1.00000
  O27 O 0.57058 0.03261 0.37606 1.00000
  O28 O 0.58514 0.20908 0.43316 1.00000
  O29 O 0.76914 0.20777 0.06462 1.00000
  O30 O 0.39582 0.45810 0.93550 1.00000
  O31 O 0.59024 0.63452 0.61975 1.00000
  O32 O 0.93751 0.87524 0.06450 1.00000
  O33 O 0.58292 0.45797 0.56483 1.00000
  O34 O 0.74309 0.69881 0.38025 1.00000
  O35 O 0.75041 0.87536 0.43517 1.00000
  O36 O 0.47485 0.63453 0.88024 1.00000
  O37 O 0.89568 0.36228 0.39246 1.00000
  O38 O 0.80117 0.96854 0.88040 1.00000
  O39 O 0.74819 0.12425 0.56684 1.00000
  O40 O 0.56419 0.12557 0.93538 1.00000
  O41 O 0.91108 0.54843 0.45209 1.00000
  O42 O 0.72849 0.79517 0.94067 1.00000
  O43 O 0.93335 0.96839 0.61920 1.00000
  O44 O 0.91883 0.79445 0.55954 1.00000
  O45 O 0.63364 0.30126 0.88293 1.00000
  O46 O 0.76275 0.30072 0.62394 1.00000
  O47 O 0.96224 0.63458 0.88022 1.00000
  O48 O 0.89782 0.45824 0.93522 1.00000

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