Tb(Y3Th2)2

Alexandria ALEX

Alex-ID: agm006073530 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Tb(Y3Th2)2

Alex-ID

agm006073530

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

720.98

Å³

晶胞参数 a

5.7331

晶胞参数 b

5.6191

晶胞参数 c

26.0210

α 角

90.00

β 角

90.00

γ 角

120.67

组成

元素组成（原子分数）

组成信息

化学式

Tb(Y3Th2)2

2.00 · 9.1%

12.00 · 54.5%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.1700

eV/atom

形成能

0.1570

eV/atom

校正后总能量

-142.7455

原始总能量

-142.7454

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

33.4208

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_271_spg63

分解产物

TbYTh2 Y2Th Tb5Y

计算时间

2023-10-10 03:32:14

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: agm006073530).

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 agm006073530
data_agm006073530
_cell_length_a     5.73309
_cell_length_b     5.61908
_cell_length_c     26.02101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.67351
_cell_volume       720.97621
_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 0.81039 0.62077 0.25000 1.00000
  Tb2 Tb 0.18961 0.37923 0.75000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.14419 0.28837 0.31934 1.00000
  Y4 Y 0.85581 0.71163 0.68066 1.00000
  Y5 Y 0.85581 0.71163 0.81934 1.00000
  Y6 Y 0.14419 0.28837 0.18066 1.00000
  Y7 Y 0.81579 0.63157 0.39608 1.00000
  Y8 Y 0.18421 0.36843 0.60392 1.00000
  Y9 Y 0.18421 0.36843 0.89608 1.00000
  Y10 Y 0.81579 0.63157 0.10392 1.00000
  Y11 Y 0.47424 0.94848 0.25000 1.00000
  Y12 Y 0.52576 0.05152 0.75000 1.00000
  Th1 Th 0.84229 0.68457 0.54646 1.00000
  Th2 Th 0.47577 0.95153 0.12264 1.00000
  Th3 Th 0.15771 0.31543 0.45354 1.00000
  Th4 Th 0.52423 0.04847 0.87736 1.00000
  Th5 Th 0.84229 0.68457 0.95354 1.00000
  Th6 Th 0.15771 0.31543 0.04646 1.00000
  Th7 Th 0.52423 0.04847 0.62264 1.00000
  Th8 Th 0.47577 0.95153 0.37736 1.00000

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