Hf4As2H

Alexandria ALEX

Alex-ID: agm003458902 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Hf4As2H

Alex-ID

agm003458902

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

256.13

Å³

晶胞参数 a

6.9598

晶胞参数 b

6.9598

晶胞参数 c

6.9597

α 角

113.36

β 角

113.47

γ 角

101.84

组成

元素组成（原子分数）

组成信息

化学式

Hf4As2H

8.00 · 57.1%

4.00 · 28.6%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.2458

eV/atom

形成能

-0.5527

eV/atom

校正后总能量

-112.4436

原始总能量

-112.4435

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.6206

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_139_spg141

分解产物

Hf7As4 Hf3As2 Hf4H7

计算时间

2022-02-17 17:12:52.138790

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: agm003458902).

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 agm003458902
data_agm003458902
_cell_length_a     6.95983
_cell_length_b     6.95983
_cell_length_c     6.95975
_cell_angle_alpha  113.36461
_cell_angle_beta   113.47278
_cell_angle_gamma  101.83618
_cell_volume       256.12527
_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
  Hf1 Hf 0.92640 0.18813 0.26174 1.00000
  Hf2 Hf 0.32360 0.56183 0.23824 1.00000
  Hf3 Hf 0.92639 0.66466 0.73826 1.00000
  Hf4 Hf 0.81206 0.07359 0.73848 1.00000
  Hf5 Hf 0.33511 0.07358 0.26152 1.00000
  Hf6 Hf 0.32359 0.08535 0.76176 1.00000
  Hf7 Hf 0.43791 0.67639 0.76151 1.00000
  Hf8 Hf 0.91488 0.67639 0.23849 1.00000
  As1 As 0.62499 0.37499 0.75000 1.00000
  As2 As 0.62499 0.87499 0.25000 1.00000
  As3 As 0.62500 0.37499 0.25000 1.00000
  As4 As 0.12498 0.37499 0.74999 1.00000
  H1 H 0.25133 0.75132 0.49999 1.00000
  H2 H 0.99878 0.99878 0.00000 1.00000

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