Nd6Tl2Zn

Alexandria ALEX

Alex-ID: agm005815917 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Nd6Tl2Zn

Alex-ID

agm005815917

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

276.17

Å³

晶胞参数 a

3.8389

晶胞参数 b

9.1139

晶胞参数 c

9.1143

α 角

120.00

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

Nd6Tl2Zn

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0235

eV/atom

形成能

-0.2310

eV/atom

校正后总能量

-36.7241

原始总能量

-36.7241

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

11.4672

总磁矩

0.0002

μB

其他信息

原型 ID

AB2C6_1_spg189

分解产物

Nd2Zn Nd5Tl3 Nd

计算时间

2023-07-10 19:32:06.408177

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: agm005815917).

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 agm005815917
data_agm005815917
_cell_length_a     3.83892
_cell_length_b     9.11393
_cell_length_c     9.11430
_cell_angle_alpha  119.99868
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.16860
_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
  Nd1 Nd 0.50000 0.60464 1.00000 1.00000
  Nd2 Nd 0.50000 0.39542 0.39544 1.00000
  Nd3 Nd 0.50000 0.99998 0.60456 1.00000
  Nd4 Nd 0.00000 0.26425 0.00000 1.00000
  Nd5 Nd 0.00000 0.73573 0.73569 1.00000
  Nd6 Nd 0.00000 0.00004 0.26431 1.00000
  Tl1 Tl 0.00000 0.33336 0.66671 1.00000
  Tl2 Tl 0.00000 0.66665 0.33329 1.00000
  Zn1 Zn 0.50000 0.99996 0.00000 1.00000

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