ZrMo2Se8(Cl7O)2

Alexandria ALEX

Alex-ID: agm006226505 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

ZrMo2Se8(Cl7O)2

Alex-ID

agm006226505

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,595.14

Å³

晶胞参数 a

7.5408

晶胞参数 b

13.8504

晶胞参数 c

15.8239

α 角

74.84

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

ZrMo2Se8(Cl7O)2

2.00 · 3.7%

4.00 · 7.4%

16.00 · 29.6%

28.00 · 51.9%

4.00 · 7.4%

能量与稳定性

凸包上方能量

0.0144

eV/atom

形成能

-1.1346

eV/atom

校正后总能量

-232.4801

原始总能量

-215.5469

电子结构

间接带隙

1.1402

直接带隙

1.1509

费米能级态密度

-0.0308

总磁矩

3.9607

μB

其他信息

原型 ID

AB2C2D8E14_3_spg14

分解产物

MoCl5 SeCl4 ZrO2 Se

计算时间

2024-10-25 14:58:35

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: agm006226505).

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 agm006226505
data_agm006226505
_cell_length_a     7.54077
_cell_length_b     13.85039
_cell_length_c     15.82386
_cell_angle_alpha  74.83541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1595.13584
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.32803 0.55239 0.89622 1.00000
  Mo2 Mo 0.82803 0.44761 0.60378 1.00000
  Mo3 Mo 0.67197 0.44761 0.10378 1.00000
  Mo4 Mo 0.17197 0.55239 0.39622 1.00000
  Se1 Se 0.62573 0.15270 0.78322 1.00000
  Se2 Se 0.37427 0.84730 0.21678 1.00000
  Se3 Se 0.50137 0.25612 0.86276 1.00000
  Se4 Se 0.24217 0.28702 0.26782 1.00000
  Se5 Se 0.25783 0.28702 0.76782 1.00000
  Se6 Se 0.49863 0.74388 0.13724 1.00000
  Se7 Se 0.74217 0.71298 0.23218 1.00000
  Se8 Se 0.88145 0.81871 0.81117 1.00000
  Se9 Se 0.75783 0.71298 0.73218 1.00000
  Se10 Se 0.61855 0.81871 0.31117 1.00000
  Se11 Se 0.38145 0.18129 0.68883 1.00000
  Se12 Se 0.00137 0.74388 0.63724 1.00000
  Se13 Se 0.11855 0.18129 0.18883 1.00000
  Se14 Se 0.12573 0.84730 0.71678 1.00000
  Se15 Se 0.99863 0.25612 0.36276 1.00000
  Se16 Se 0.87427 0.15270 0.28322 1.00000
  Cl1 Cl 0.92240 0.45721 0.74289 1.00000
  Cl2 Cl 0.33623 0.53415 0.05436 1.00000
  Cl3 Cl 0.76026 0.62232 0.07134 1.00000
  Cl4 Cl 0.26026 0.37768 0.42866 1.00000
  Cl5 Cl 0.36812 0.96867 0.36389 1.00000
  Cl6 Cl 0.23974 0.37768 0.92866 1.00000
  Cl7 Cl 0.10308 0.82946 0.08729 1.00000
  Cl8 Cl 0.98922 0.29050 0.62708 1.00000
  Cl9 Cl 0.71921 0.92698 0.96788 1.00000
  Cl10 Cl 0.39692 0.82946 0.58729 1.00000
  Cl11 Cl 0.83623 0.46585 0.44564 1.00000
  Cl12 Cl 0.89692 0.17054 0.91271 1.00000
  Cl13 Cl 0.28079 0.07302 0.03212 1.00000
  Cl14 Cl 0.73974 0.62232 0.57134 1.00000
  Cl15 Cl 0.13188 0.96867 0.86389 1.00000
  Cl16 Cl 0.60308 0.17054 0.41271 1.00000
  Cl17 Cl 0.63188 0.03133 0.63611 1.00000
  Cl18 Cl 0.86812 0.03133 0.13611 1.00000
  Cl19 Cl 0.78079 0.92698 0.46788 1.00000
  Cl20 Cl 0.01078 0.70950 0.37292 1.00000
  Cl21 Cl 0.57760 0.45721 0.24289 1.00000
  Cl22 Cl 0.21921 0.07302 0.53212 1.00000
  Cl23 Cl 0.48922 0.70950 0.87292 1.00000
  Cl24 Cl 0.07760 0.54279 0.25711 1.00000
  Cl25 Cl 0.16377 0.53415 0.55436 1.00000
  Cl26 Cl 0.42240 0.54279 0.75711 1.00000
  Cl27 Cl 0.51078 0.29050 0.12708 1.00000
  Cl28 Cl 0.66377 0.46585 0.94564 1.00000
  O1 O 0.87737 0.39689 0.12341 1.00000
  O2 O 0.37737 0.60311 0.37659 1.00000
  O3 O 0.12263 0.60311 0.87659 1.00000
  O4 O 0.62263 0.39689 0.62341 1.00000

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