Tb12Nd2Y7

Alexandria ALEX

Alex-ID: agm005663772 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Tb12Nd2Y7

Alex-ID

agm005663772

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

683.85

Å³

晶胞参数 a

3.5391

晶胞参数 b

14.9372

晶胞参数 c

14.9372

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

Tb12Nd2Y7

12.00 · 57.1%

2.00 · 9.5%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0476

eV/atom

形成能

0.0418

eV/atom

校正后总能量

-109.4972

原始总能量

-109.4972

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

37.5303

总磁矩

0.0063

μB

其他信息

原型 ID

A2B7C12_15_spg174

分解产物

TbNdY4 Tb5Y NdY2

计算时间

2023-06-21 09:39:17.850425

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: agm005663772).

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 agm005663772
data_agm005663772
_cell_length_a     3.53909
_cell_length_b     14.93719
_cell_length_c     14.93718
_cell_angle_alpha  119.99991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       683.84838
_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
  Tb1 Tb 0.50000 0.87172 0.59082 1.00000
  Tb2 Tb 0.50000 0.71910 0.12828 1.00000
  Tb3 Tb 0.50000 0.40918 0.28090 1.00000
  Tb4 Tb 0.50000 0.27250 0.83964 1.00000
  Tb5 Tb 0.50000 0.56714 0.72750 1.00000
  Tb6 Tb 0.50000 0.16036 0.43286 1.00000
  Tb7 Tb 0.00000 0.08239 0.60073 1.00000
  Tb8 Tb 0.00000 0.51834 0.91761 1.00000
  Tb9 Tb 0.00000 0.39927 0.48166 1.00000
  Tb10 Tb 0.00000 0.79199 0.74324 1.00000
  Tb11 Tb 0.00000 0.95125 0.20801 1.00000
  Tb12 Tb 0.00000 0.25676 0.04874 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.66667 0.33333 1.00000
  Y1 Y 0.00000 0.33333 0.66667 1.00000
  Y2 Y 0.00000 0.04958 0.81432 1.00000
  Y3 Y 0.00000 0.76474 0.95042 1.00000
  Y4 Y 0.00000 0.18568 0.23526 1.00000
  Y5 Y 0.50000 0.61920 0.51814 1.00000
  Y6 Y 0.50000 0.89894 0.38080 1.00000
  Y7 Y 0.50000 0.48186 0.10106 1.00000

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