ZrBeH9

Alexandria ALEX

Alex-ID: agm094067519 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZrBeH9

Alex-ID

agm094067519

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

159.76

Å³

晶胞参数 a

5.6443

晶胞参数 b

5.3149

晶胞参数 c

5.3472

α 角

89.30

β 角

85.45

γ 角

92.27

组成

元素组成（原子分数）

组成信息

化学式

ZrBeH9

2.00 · 9.1%

18.00 · 81.8%

能量与稳定性

凸包上方能量

0.0785

eV/atom

形成能

-0.1508

eV/atom

校正后总能量

-86.1813

原始总能量

-86.1813

电子结构

间接带隙

2.7186

直接带隙

2.8351

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC9_117_spg1

分解产物

BeH4 Zr4H15 H2

计算时间

2025-05-27 09:57:57

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: agm094067519).

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 agm094067519
data_agm094067519
_cell_length_a     5.64428
_cell_length_b     5.31494
_cell_length_c     5.34717
_cell_angle_alpha  89.30117
_cell_angle_beta   85.44852
_cell_angle_gamma  92.26947
_cell_volume       159.75979
_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 0.47805 0.01565 0.56399 1.00000
  Zr2 Zr 0.68710 0.48284 0.00880 1.00000
  Be1 Be 0.88927 0.01822 0.84131 1.00000
  Be2 Be 0.72821 0.54609 0.51336 1.00000
  H1 H 0.15912 0.91229 0.23079 1.00000
  H2 H 0.18722 0.26026 0.48600 1.00000
  H3 H 0.17076 0.02758 0.77273 1.00000
  H4 H 0.27707 0.66494 0.48990 1.00000
  H5 H 0.89191 0.50313 0.29402 1.00000
  H6 H 0.92811 0.23241 0.99906 1.00000
  H7 H 0.90019 0.51952 0.70099 1.00000
  H8 H 0.88406 0.79868 0.00446 1.00000
  H9 H 0.27549 0.94347 0.15439 1.00000
  H10 H 0.26649 0.29341 0.36151 1.00000
  H11 H 0.57955 0.08476 0.89025 1.00000
  H12 H 0.20211 0.70916 0.60849 1.00000
  H13 H 0.58928 0.72598 0.33417 1.00000
  H14 H 0.59933 0.19341 0.26001 1.00000
  H15 H 0.54967 0.36777 0.63723 1.00000
  H16 H 0.57736 0.71373 0.73881 1.00000
  H17 H 0.82612 0.02444 0.57408 1.00000
  H18 H 0.35353 0.46224 0.03565 1.00000

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