LiHf5P6

Alexandria ALEX

Alex-ID: agm006126255 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LiHf5P6

Alex-ID

agm006126255

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

214.77

Å³

晶胞参数 a

6.4103

晶胞参数 b

6.4107

晶胞参数 c

6.4031

α 角

59.96

β 角

80.40

γ 角

70.53

组成

元素组成（原子分数）

组成信息

化学式

LiHf5P6

6.00 · 50.0%

5.00 · 41.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-1.1713

eV/atom

校正后总能量

-98.1957

原始总能量

-98.1957

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.3227

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Li2HfP2 HfP2 HfP

计算时间

2023-08-31 03:19:01.166105

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: agm006126255).

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 agm006126255
data_agm006126255
_cell_length_a     6.41032
_cell_length_b     6.41073
_cell_length_c     6.40312
_cell_angle_alpha  59.96066
_cell_angle_beta   80.39721
_cell_angle_gamma  70.53461
_cell_volume       214.77138
_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
  P1 P 0.75145 0.08281 0.33034 1.00000
  P2 P 0.24855 0.58685 0.33034 1.00000
  P3 P 0.24639 0.24721 0.00000 1.00000
  P4 P 0.75361 0.75279 1.00000 1.00000
  P5 P 0.75145 0.41315 0.66966 1.00000
  P6 P 0.24855 0.91719 0.66966 1.00000
  Hf1 Hf 0.50000 0.16456 0.67088 1.00000
  Hf2 Hf 1.00000 0.33449 0.33103 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Hf4 Hf 0.00000 0.66551 0.66897 1.00000
  Hf5 Hf 0.50000 0.83544 0.32912 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000

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