Tb(SmDy6)2

Alexandria ALEX

Alex-ID: agm005805765 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb(SmDy6)2

Alex-ID

agm005805765

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

966.02

Å³

晶胞参数 a

6.6263

晶胞参数 b

6.6263

晶胞参数 c

24.9165

α 角

96.58

β 角

96.58

γ 角

115.32

组成

元素组成（原子分数）

组成信息

化学式

Tb(SmDy6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1398

eV/atom

形成能

0.1157

eV/atom

校正后总能量

-135.1762

原始总能量

-135.1762

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

45.9679

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_73_spg12

分解产物

Dy Tb(SmDy3)2

计算时间

2023-07-18 06:53:18.689812

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: agm005805765).

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 agm005805765
data_agm005805765
_cell_length_a     6.62634
_cell_length_b     6.62634
_cell_length_c     24.91650
_cell_angle_alpha  96.57643
_cell_angle_beta   96.57642
_cell_angle_gamma  115.31943
_cell_volume       966.01695
_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 0.50011 0.00011 0.00013 1.00000
  Tb2 Tb 0.99989 0.49989 0.99987 1.00000
  Sm1 Sm 0.45515 0.95515 0.27202 1.00000
  Sm2 Sm 0.95413 0.45413 0.27230 1.00000
  Sm3 Sm 0.04485 0.54485 0.72798 1.00000
  Sm4 Sm 0.54587 0.04587 0.72770 1.00000
  Dy1 Dy 0.59860 0.59907 0.79944 1.00000
  Dy2 Dy 0.09907 0.09860 0.79944 1.00000
  Dy3 Dy 0.94421 0.94421 0.92646 1.00000
  Dy4 Dy 0.39733 0.89733 0.86395 1.00000
  Dy5 Dy 0.99866 0.99744 0.33043 1.00000
  Dy6 Dy 0.10267 0.60267 0.13605 1.00000
  Dy7 Dy 0.68202 0.18202 0.57348 1.00000
  Dy8 Dy 0.49744 0.49866 0.33043 1.00000
  Dy9 Dy 0.44421 0.44421 0.92646 1.00000
  Dy10 Dy 0.55579 0.55579 0.07354 1.00000
  Dy11 Dy 0.16823 0.16585 0.55506 1.00000
  Dy12 Dy 0.81798 0.31798 0.42652 1.00000
  Dy13 Dy 0.00256 0.00134 0.66957 1.00000
  Dy14 Dy 0.33177 0.33415 0.44494 1.00000
  Dy15 Dy 0.05579 0.05579 0.07354 1.00000
  Dy16 Dy 0.83415 0.83178 0.44494 1.00000
  Dy17 Dy 0.66585 0.66822 0.55506 1.00000
  Dy18 Dy 0.90140 0.90093 0.20056 1.00000
  Dy19 Dy 0.17838 0.67838 0.57189 1.00000
  Dy20 Dy 0.50134 0.50256 0.66957 1.00000
  Dy21 Dy 0.89704 0.39704 0.86371 1.00000
  Dy22 Dy 0.40093 0.40140 0.20056 1.00000
  Dy23 Dy 0.32162 0.82162 0.42811 1.00000
  Dy24 Dy 0.60296 0.10296 0.13629 1.00000

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