Th3Zn3NiOs2

Alexandria ALEX

Alex-ID: agm034198982 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Th3Zn3NiOs2

Alex-ID

agm034198982

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

181.50

Å³

晶胞参数 a

7.3105

晶胞参数 b

7.3105

晶胞参数 c

3.9215

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Th3Zn3NiOs2

3.00 · 33.3%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3872

eV/atom

校正后总能量

-57.8300

原始总能量

-57.8299

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

6.2664

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

Th3Zn3NiOs2

计算时间

2025-01-26 09:20:44

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: agm034198982).

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 agm034198982
data_agm034198982
_cell_length_a     7.31047
_cell_length_b     7.31047
_cell_length_c     3.92147
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.49738
_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
  Th1 Th 0.00000 0.58225 0.00000 1.00000
  Th2 Th 0.58225 0.00000 0.00000 1.00000
  Th3 Th 0.41775 0.41775 0.00000 1.00000
  Zn1 Zn 0.77109 0.77109 0.50000 1.00000
  Zn2 Zn 0.22891 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.22891 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33333 0.66667 0.50000 1.00000
  Os2 Os 0.66667 0.33333 0.50000 1.00000

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