Ac11Tb9Nd4

Alexandria ALEX

Alex-ID: agm005750024 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ac11Tb9Nd4

Alex-ID

agm005750024

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

925.33

Å³

晶胞参数 a

3.8771

晶胞参数 b

16.1047

晶胞参数 c

16.1047

α 角

113.04

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

Ac11Tb9Nd4

11.00 · 45.8%

9.00 · 37.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1019

eV/atom

形成能

0.0998

eV/atom

校正后总能量

-103.5775

原始总能量

-103.5775

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

35.3443

总磁矩

-0.0002

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Tb5Nd Tb5Nd3 Ac

计算时间

2023-07-11 03:40:10.952151

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: agm005750024).

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 agm005750024
data_agm005750024
_cell_length_a     3.87707
_cell_length_b     16.10474
_cell_length_c     16.10474
_cell_angle_alpha  113.04365
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       925.33003
_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 0.00000 0.59626 0.95773 1.00000
  Ac2 Ac 0.00000 0.40374 0.04227 1.00000
  Ac3 Ac 0.00000 0.95773 0.59626 1.00000
  Ac4 Ac 0.00000 0.04227 0.40374 1.00000
  Ac5 Ac 0.00000 0.63236 0.36764 1.00000
  Ac6 Ac 0.00000 0.36764 0.63236 1.00000
  Ac7 Ac 0.00000 0.84109 0.15891 1.00000
  Ac8 Ac 0.00000 0.15891 0.84109 1.00000
  Ac9 Ac 0.00000 0.00000 0.00000 1.00000
  Ac10 Ac 0.00000 0.70919 0.70919 1.00000
  Ac11 Ac 0.00000 0.29081 0.29081 1.00000
  Tb1 Tb 0.50000 0.63257 0.16713 1.00000
  Tb2 Tb 0.50000 0.36743 0.83287 1.00000
  Tb3 Tb 0.50000 0.16713 0.63257 1.00000
  Tb4 Tb 0.50000 0.83287 0.36743 1.00000
  Tb5 Tb 0.50000 0.78672 0.93129 1.00000
  Tb6 Tb 0.50000 0.21328 0.06871 1.00000
  Tb7 Tb 0.50000 0.93129 0.78672 1.00000
  Tb8 Tb 0.50000 0.06871 0.21328 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.55537 0.75877 1.00000
  Nd2 Nd 0.50000 0.44463 0.24123 1.00000
  Nd3 Nd 0.50000 0.75877 0.55537 1.00000
  Nd4 Nd 0.50000 0.24123 0.44463 1.00000

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