Tb5(DyTh3)2

Alexandria ALEX

Alex-ID: agm005672263 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Tb5(DyTh3)2

Alex-ID

agm005672263

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

853.13

Å³

晶胞参数 a

3.5232

晶胞参数 b

11.7997

晶胞参数 c

20.5211

α 角

90.00

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

Tb5(DyTh3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1611

eV/atom

形成能

0.1494

eV/atom

校正后总能量

-149.9227

原始总能量

-149.9227

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

41.5139

总磁矩

0.0001

μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

TbDyTh2 Tb2Th3 Tb2Th

计算时间

2023-06-21 01:31:39.709213

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: agm005672263).

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 agm005672263
data_agm005672263
_cell_length_a     3.52323
_cell_length_b     11.79971
_cell_length_c     20.52112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       853.12557
_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 0.29507 0.43520 1.00000
  Tb2 Tb 0.50000 0.70493 0.56480 1.00000
  Tb3 Tb 0.50000 0.79507 0.06480 1.00000
  Tb4 Tb 0.50000 0.20493 0.93520 1.00000
  Tb5 Tb 0.50000 0.58090 0.28122 1.00000
  Tb6 Tb 0.50000 0.41910 0.71878 1.00000
  Tb7 Tb 0.50000 0.08090 0.21878 1.00000
  Tb8 Tb 0.50000 0.91910 0.78122 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.32278 0.27351 1.00000
  Dy2 Dy 0.00000 0.67722 0.72649 1.00000
  Dy3 Dy 0.00000 0.82278 0.22649 1.00000
  Dy4 Dy 0.00000 0.17722 0.77351 1.00000
  Th1 Th 0.00000 0.05720 0.35916 1.00000
  Th2 Th 0.00000 0.94280 0.64084 1.00000
  Th3 Th 0.00000 0.55720 0.14084 1.00000
  Th4 Th 0.00000 0.44280 0.85916 1.00000
  Th5 Th 0.50000 0.30269 0.11876 1.00000
  Th6 Th 0.50000 0.69731 0.88124 1.00000
  Th7 Th 0.50000 0.80269 0.38124 1.00000
  Th8 Th 0.50000 0.19731 0.61876 1.00000
  Th9 Th 0.00000 0.56726 0.43018 1.00000
  Th10 Th 0.00000 0.43274 0.56982 1.00000
  Th11 Th 0.00000 0.06726 0.06982 1.00000
  Th12 Th 0.00000 0.93274 0.93018 1.00000

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