Ac(Tb6Y)2

Alexandria ALEX

Alex-ID: agm005774697 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ac(Tb6Y)2

Alex-ID

agm005774697

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

996.96

Å³

晶胞参数 a

6.6911

晶胞参数 b

6.6911

晶胞参数 c

25.1007

α 角

83.27

β 角

96.73

γ 角

65.34

组成

元素组成（原子分数）

组成信息

化学式

Ac(Tb6Y)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.1126

eV/atom

形成能

0.1090

eV/atom

校正后总能量

-141.9738

原始总能量

-141.9738

电子结构

间接带隙

0.0000

直接带隙

0.0168

费米能级态密度

47.2015

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C12_73_spg12

分解产物

Tb5Y Ac Tb

计算时间

2023-07-18 11:47:09.380993

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: agm005774697).

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

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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 agm005774697
data_agm005774697
_cell_length_a     6.69114
_cell_length_b     6.69114
_cell_length_c     25.10067
_cell_angle_alpha  83.26685
_cell_angle_beta   96.73315
_cell_angle_gamma  65.34438
_cell_volume       996.95764
_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
  Ac1 Ac 0.50000 1.00000 0.00000 1.00000
  Ac2 Ac 1.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.59752 0.40248 0.79551 1.00000
  Tb2 Tb 0.09752 0.90248 0.79551 1.00000
  Tb3 Tb 0.89400 0.60600 0.85713 1.00000
  Tb4 Tb 0.44190 0.55810 0.92179 1.00000
  Tb5 Tb 0.99732 0.00268 0.33172 1.00000
  Tb6 Tb 0.05810 0.94190 0.07821 1.00000
  Tb7 Tb 0.66751 0.33249 0.55489 1.00000
  Tb8 Tb 0.49732 0.50268 0.33172 1.00000
  Tb9 Tb 0.39400 0.10600 0.85713 1.00000
  Tb10 Tb 0.60600 0.89400 0.14287 1.00000
  Tb11 Tb 0.18149 0.31851 0.57344 1.00000
  Tb12 Tb 0.83249 0.16751 0.44511 1.00000
  Tb13 Tb 0.00268 0.99732 0.66828 1.00000
  Tb14 Tb 0.31851 0.18149 0.42656 1.00000
  Tb15 Tb 0.10600 0.39400 0.14287 1.00000
  Tb16 Tb 0.81851 0.68149 0.42656 1.00000
  Tb17 Tb 0.68149 0.81851 0.57344 1.00000
  Tb18 Tb 0.90248 0.09752 0.20449 1.00000
  Tb19 Tb 0.16751 0.83249 0.55489 1.00000
  Tb20 Tb 0.50268 0.49732 0.66828 1.00000
  Tb21 Tb 0.94190 0.05810 0.92179 1.00000
  Tb22 Tb 0.40248 0.59752 0.20449 1.00000
  Tb23 Tb 0.33249 0.66751 0.44511 1.00000
  Tb24 Tb 0.55810 0.44190 0.07821 1.00000
  Y1 Y 0.45503 0.04497 0.27519 1.00000
  Y2 Y 0.95503 0.54497 0.27519 1.00000
  Y3 Y 0.04497 0.45503 0.72481 1.00000
  Y4 Y 0.54497 0.95503 0.72481 1.00000

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