Zr2(V2H7)3

Alexandria ALEX

Alex-ID: agm098378705 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Zr2(V2H7)3

Alex-ID

agm098378705

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

177.65

Å³

晶胞参数 a

6.3086

晶胞参数 b

6.3025

晶胞参数 c

6.3225

α 角

119.91

β 角

120.16

γ 角

89.95

组成

元素组成（原子分数）

组成信息

化学式

Zr2(V2H7)3

2.00 · 6.9%

6.00 · 20.7%

21.00 · 72.4%

能量与稳定性

凸包上方能量

0.1098

eV/atom

形成能

-0.2197

eV/atom

校正后总能量

-146.2142

原始总能量

-146.2142

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

12.8475

总磁矩

2.5376

μB

其他信息

原型 ID

A2B6C21_0_spg225

分解产物

Zr4H15 VH2 H2

计算时间

2025-04-28 16:11:39

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: agm098378705).

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 agm098378705
data_agm098378705
_cell_length_a     6.30858
_cell_length_b     6.30255
_cell_length_c     6.32246
_cell_angle_alpha  119.90556
_cell_angle_beta   120.16171
_cell_angle_gamma  89.95167
_cell_volume       177.64710
_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 0.74845 0.25443 0.50836 1.00000
  Zr2 Zr 0.25115 0.74569 0.49194 1.00000
  V1 V 0.75432 0.75663 0.00764 1.00000
  V2 V 0.24489 0.24272 0.99227 1.00000
  V3 V 0.74760 0.75325 0.50618 1.00000
  V4 V 0.25245 0.24701 0.49438 1.00000
  V5 V 0.24528 0.74945 0.99227 1.00000
  V6 V 0.75401 0.25098 0.00760 1.00000
  H1 H 0.99915 0.63668 0.99831 1.00000
  H2 H 0.99959 0.36260 0.00024 1.00000
  H3 H 0.03091 0.97588 0.36420 1.00000
  H4 H 0.96951 0.02313 0.63466 1.00000
  H5 H 0.68051 0.03762 0.07517 1.00000
  H6 H 0.32364 0.96432 0.92877 1.00000
  H7 H 0.62256 0.65443 0.64301 1.00000
  H8 H 0.37704 0.34627 0.35747 1.00000
  H9 H 0.62172 0.98766 0.64332 1.00000
  H10 H 0.37789 0.01211 0.35707 1.00000
  H11 H 0.97028 0.61212 0.63441 1.00000
  H12 H 0.03012 0.38769 0.36448 1.00000
  H13 H 0.61440 0.38840 0.77682 1.00000
  H14 H 0.38497 0.61151 0.22306 1.00000
  H15 H 0.84334 0.61607 0.23216 1.00000
  H16 H 0.15610 0.38398 0.76799 1.00000
  H17 H 0.61318 0.84501 0.23000 1.00000
  H18 H 0.38624 0.15496 0.77024 1.00000
  H19 H 0.38638 0.61494 0.77037 1.00000
  H20 H 0.61299 0.38526 0.22985 1.00000
  H21 H 0.00131 0.99922 0.99775 1.00000

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