ZrH7Rh4

Alexandria ALEX

Alex-ID: agm006545751 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

ZrH7Rh4

Alex-ID

agm006545751

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

213.46

Å³

晶胞参数 a

5.3559

晶胞参数 b

4.5959

晶胞参数 c

8.6718

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

ZrH7Rh4

2.00 · 8.3%

14.00 · 58.3%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1414

eV/atom

形成能

-0.1655

eV/atom

校正后总能量

-125.2361

原始总能量

-125.2361

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9780

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C7_154_spg31

分解产物

ZrH3Rh H8Rh3 ZrHRh3

计算时间

2024-02-29 14:50:26.985390

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: agm006545751).

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 agm006545751
data_agm006545751
_cell_length_a     5.35587
_cell_length_b     4.59586
_cell_length_c     8.67183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.45564
_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 0.13087 0.85000 0.00000 1.00000
  Zr2 Zr 0.86913 0.35000 0.50000 1.00000
  H1 H 0.60730 0.07406 0.34683 1.00000
  H2 H 0.39270 0.57406 0.15317 1.00000
  H3 H 0.60993 0.63951 0.65049 1.00000
  H4 H 0.39007 0.13951 0.84951 1.00000
  H5 H 0.39007 0.13951 0.15049 1.00000
  H6 H 0.60993 0.63951 0.34951 1.00000
  H7 H 0.08399 0.50081 0.68012 1.00000
  H8 H 0.91601 0.00081 0.81988 1.00000
  H9 H 0.91601 0.00081 0.18012 1.00000
  H10 H 0.08399 0.50081 0.31988 1.00000
  H11 H 0.24571 0.10170 0.50000 1.00000
  H12 H 0.75429 0.60170 0.00000 1.00000
  H13 H 0.60730 0.07406 0.65317 1.00000
  H14 H 0.39270 0.57406 0.84683 1.00000
  Rh1 Rh 0.39892 0.35498 0.67353 1.00000
  Rh2 Rh 0.09004 0.87738 0.33754 1.00000
  Rh3 Rh 0.90996 0.37738 0.16246 1.00000
  Rh4 Rh 0.60108 0.85498 0.82647 1.00000
  Rh5 Rh 0.60108 0.85498 0.17353 1.00000
  Rh6 Rh 0.39892 0.35498 0.32647 1.00000
  Rh7 Rh 0.09004 0.87738 0.66246 1.00000
  Rh8 Rh 0.90996 0.37738 0.83754 1.00000

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