LiTiNiF6

Alexandria ALEX

Alex-ID: agm005259403 · 空间群: P321 (#150)

Alexandria Database API

基础信息

化学式

LiTiNiF6

Alex-ID

agm005259403

元素数

位点数

空间群

P321 (#150)

晶系

trigonal

体积

306.55

Å³

晶胞参数 a

8.7452

晶胞参数 b

8.7452

晶胞参数 c

4.6283

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

LiTiNiF6

3.00 · 11.1%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.1580

eV/atom

形成能

-3.0218

eV/atom

校正后总能量

-153.9366

原始总能量

-147.4446

电子结构

间接带隙

0.0887

直接带隙

0.0899

费米能级态密度

14.8216

总磁矩

9.0001

μB

其他信息

原型 ID

ABCD6_33_spg150

分解产物

TiNiF6 Li2TiF6 Ni

计算时间

2023-05-11 00:38:49.146714

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: agm005259403).

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 agm005259403
data_agm005259403
_cell_length_a     8.74523
_cell_length_b     8.74523
_cell_length_c     4.62833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       306.54734
_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
  Li1 Li 0.69507 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.69507 0.50000 1.00000
  Li3 Li 0.30493 0.30493 0.50000 1.00000
  Ti1 Ti 0.35269 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.35269 0.00000 1.00000
  Ti3 Ti 0.64731 0.64731 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.33333 0.66667 0.49140 1.00000
  Ni3 Ni 0.66667 0.33333 0.50860 1.00000
  F1 F 0.10999 0.56735 0.25529 1.00000
  F2 F 0.43265 0.54264 0.25529 1.00000
  F3 F 0.56735 0.10999 0.74471 1.00000
  F4 F 0.45736 0.89001 0.25529 1.00000
  F5 F 0.54264 0.43265 0.74471 1.00000
  F6 F 0.89001 0.45736 0.74471 1.00000
  F7 F 0.10298 0.22742 0.22760 1.00000
  F8 F 0.77258 0.87555 0.22760 1.00000
  F9 F 0.22742 0.10298 0.77240 1.00000
  F10 F 0.12445 0.89702 0.22760 1.00000
  F11 F 0.87555 0.77258 0.77240 1.00000
  F12 F 0.89702 0.12445 0.77240 1.00000
  F13 F 0.44557 0.20566 0.26187 1.00000
  F14 F 0.79434 0.23991 0.26187 1.00000
  F15 F 0.20566 0.44557 0.73813 1.00000
  F16 F 0.76009 0.55443 0.26187 1.00000
  F17 F 0.23991 0.79434 0.73813 1.00000
  F18 F 0.55443 0.76009 0.73813 1.00000

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