Li2HfFeH8

Alexandria ALEX

Alex-ID: agm007720529 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Li2HfFeH8

Alex-ID

agm007720529

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

87.00

Å³

晶胞参数 a

5.5874

晶胞参数 b

3.2747

晶胞参数 c

4.7549

α 角

89.90

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

Li2HfFeH8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1442

eV/atom

形成能

-0.2710

eV/atom

校正后总能量

-51.4141

原始总能量

-51.4141

电子结构

间接带隙

0.0000

直接带隙

0.1551

费米能级态密度

3.1562

总磁矩

0.0498

μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

Li2HfH6 Li4FeH6 HfFeH6

计算时间

2024-03-16 03:19:09.922967

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: agm007720529).

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 agm007720529
data_agm007720529
_cell_length_a     5.58739
_cell_length_b     3.27470
_cell_length_c     4.75491
_cell_angle_alpha  89.89526
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       87.00060
_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 0.75163 0.50000 0.00000 1.00000
  Li2 Li 0.24837 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.19674 0.99943 0.75120 1.00000
  H2 H 0.00000 0.49962 0.61227 1.00000
  H3 H 0.19674 0.00057 0.24880 1.00000
  H4 H 0.80326 0.00057 0.24880 1.00000
  H5 H 0.00000 0.50038 0.38773 1.00000
  H6 H 0.80326 0.99943 0.75120 1.00000
  H7 H 0.50000 0.49928 0.74236 1.00000
  H8 H 0.50000 0.50072 0.25764 1.00000

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