CaNiF4

Alexandria ALEX

Alex-ID: agm077959947 · 空间群: Pbcn (#60)

Alexandria Database API

基础信息

化学式

CaNiF4

Alex-ID

agm077959947

元素数

位点数

空间群

Pbcn (#60)

晶系

orthorhombic

体积

331.88

Å³

晶胞参数 a

5.0758

晶胞参数 b

5.2150

晶胞参数 c

12.5377

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaNiF4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-3.1846

eV/atom

校正后总能量

-130.3022

原始总能量

-121.6462

电子结构

间接带隙

5.6307

直接带隙

5.6652

费米能级态密度

0.0000

总磁矩

7.8048

μB

其他信息

原型 ID

ABC4_2636_spg62

分解产物

CaNi2F6 CaF2

计算时间

2025-01-09 08:38:02

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: agm077959947).

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 agm077959947
data_agm077959947
_cell_length_a     5.07582
_cell_length_b     5.21503
_cell_length_c     12.53771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.87979
_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
  Ca1 Ca 0.00000 0.25000 0.66993 1.00000
  Ca2 Ca 0.00000 0.75000 0.33007 1.00000
  Ca3 Ca 0.50000 0.25000 0.16993 1.00000
  Ca4 Ca 0.50000 0.75000 0.83007 1.00000
  Ni1 Ni 0.50000 0.75000 0.56435 1.00000
  Ni2 Ni 0.50000 0.25000 0.43565 1.00000
  Ni3 Ni 0.00000 0.75000 0.06435 1.00000
  Ni4 Ni 0.00000 0.25000 0.93565 1.00000
  F1 F 0.78200 0.09297 0.81765 1.00000
  F2 F 0.21800 0.90703 0.18235 1.00000
  F3 F 0.78200 0.59297 0.18235 1.00000
  F4 F 0.21800 0.40703 0.81765 1.00000
  F5 F 0.71800 0.09297 0.31765 1.00000
  F6 F 0.28200 0.90703 0.68235 1.00000
  F7 F 0.71800 0.59297 0.68235 1.00000
  F8 F 0.28200 0.40703 0.31765 1.00000
  F9 F 0.72057 0.06989 0.54998 1.00000
  F10 F 0.72057 0.56989 0.45002 1.00000
  F11 F 0.22057 0.93011 0.95002 1.00000
  F12 F 0.22057 0.43011 0.04998 1.00000
  F13 F 0.77943 0.56989 0.95002 1.00000
  F14 F 0.77943 0.06989 0.04998 1.00000
  F15 F 0.27943 0.93011 0.45002 1.00000
  F16 F 0.27943 0.43011 0.54998 1.00000

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