MgZr2H12(OF3)4

Alexandria ALEX

Alex-ID: agm005227434 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

MgZr2H12(OF3)4

Alex-ID

agm005227434

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

306.69

Å³

晶胞参数 a

7.6012

晶胞参数 b

7.6012

晶胞参数 c

6.9187

α 角

79.33

β 角

79.33

γ 角

123.53

组成

元素组成（原子分数）

组成信息

化学式

MgZr2H12(OF3)4

1.00 · 3.2%

2.00 · 6.5%

12.00 · 38.7%

4.00 · 12.9%

12.00 · 38.7%

能量与稳定性

凸包上方能量

0.1859

eV/atom

形成能

-2.3061

eV/atom

校正后总能量

-165.9368

原始总能量

-163.1277

电子结构

间接带隙

0.0046

直接带隙

0.0131

费米能级态密度

2.8702

总磁矩

1.9402

μB

其他信息

原型 ID

AB2C4D12E12_0_spg5

分解产物

ZrH6(OF3)2 H4O MgZrF6 H2O

计算时间

2023-05-15 09:20:39.045691

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: agm005227434).

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 agm005227434
data_agm005227434
_cell_length_a     7.60124
_cell_length_b     7.60124
_cell_length_c     6.91874
_cell_angle_alpha  79.33454
_cell_angle_beta   79.33454
_cell_angle_gamma  123.52710
_cell_volume       306.69116
_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
  Mg1 Mg 0.50834 0.49166 0.00000 1.00000
  Zr1 Zr 0.03859 0.96141 0.00000 1.00000
  Zr2 Zr 0.96664 0.03336 0.50000 1.00000
  H1 H 0.11683 0.62809 0.86500 1.00000
  H2 H 0.63644 0.12308 0.41145 1.00000
  H3 H 0.87692 0.36356 0.58855 1.00000
  H4 H 0.37191 0.88317 0.13500 1.00000
  H5 H 0.78239 0.38932 0.21117 1.00000
  H6 H 0.38303 0.77438 0.67753 1.00000
  H7 H 0.22562 0.61697 0.32247 1.00000
  H8 H 0.61068 0.21761 0.78883 1.00000
  H9 H 0.22597 0.49448 0.79319 1.00000
  H10 H 0.49952 0.22988 0.33261 1.00000
  H11 H 0.77012 0.50048 0.66739 1.00000
  H12 H 0.50552 0.77403 0.20681 1.00000
  O1 O 0.76759 0.36447 0.70467 1.00000
  O2 O 0.37366 0.77916 0.25303 1.00000
  O3 O 0.22084 0.62634 0.74697 1.00000
  O4 O 0.63553 0.23241 0.29533 1.00000
  F1 F 0.38001 0.03660 0.96256 1.00000
  F2 F 0.03252 0.37850 0.42791 1.00000
  F3 F 0.62150 0.96748 0.57209 1.00000
  F4 F 0.96340 0.61999 0.03744 1.00000
  F5 F 0.89601 0.07321 0.80417 1.00000
  F6 F 0.00340 0.82545 0.33024 1.00000
  F7 F 0.17455 0.99660 0.66976 1.00000
  F8 F 0.92679 0.10399 0.19583 1.00000
  F9 F 0.29493 0.34708 0.86233 1.00000
  F10 F 0.32645 0.26630 0.27448 1.00000
  F11 F 0.73370 0.67355 0.72552 1.00000
  F12 F 0.65292 0.70507 0.13767 1.00000

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