Zr4HPt

Alexandria ALEX

Alex-ID: agm006589331 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zr4HPt

Alex-ID

agm006589331

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

220.59

Å³

晶胞参数 a

5.6468

晶胞参数 b

6.4564

晶胞参数 c

6.4927

α 角

105.97

β 角

100.29

γ 角

96.50

组成

元素组成（原子分数）

组成信息

化学式

Zr4HPt

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0916

eV/atom

形成能

-0.4475

eV/atom

校正后总能量

-92.4107

原始总能量

-92.4107

电子结构

间接带隙

0.0000

直接带隙

0.0290

费米能级态密度

9.0051

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_1108_spg12

分解产物

Zr2Pt ZrH2 Zr

计算时间

2024-03-02 16:38:26.032087

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: agm006589331).

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 agm006589331
data_agm006589331
_cell_length_a     5.64677
_cell_length_b     6.45636
_cell_length_c     6.49272
_cell_angle_alpha  105.97426
_cell_angle_beta   100.28608
_cell_angle_gamma  96.49989
_cell_volume       220.58882
_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
  Zr1 Zr 0.10619 0.70860 0.44255 1.00000
  Zr2 Zr 0.37727 0.07280 0.79272 1.00000
  Zr3 Zr 0.94076 0.25801 0.03396 1.00000
  Zr4 Zr 0.52846 0.45832 0.23651 1.00000
  Zr5 Zr 0.89381 0.29140 0.55745 1.00000
  Zr6 Zr 0.62273 0.92720 0.20728 1.00000
  Zr7 Zr 0.05924 0.74199 0.96604 1.00000
  Zr8 Zr 0.47154 0.54168 0.76349 1.00000
  H1 H 0.18350 0.54951 0.15358 1.00000
  H2 H 0.81650 0.45049 0.84642 1.00000
  Pt1 Pt 0.74903 0.85944 0.65238 1.00000
  Pt2 Pt 0.25097 0.14056 0.34762 1.00000

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