AcLa3Cd

Alexandria ALEX

Alex-ID: agm005834883 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

AcLa3Cd

Alex-ID

agm005834883

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

359.08

Å³

晶胞参数 a

3.8559

晶胞参数 b

9.3295

晶胞参数 c

10.4504

α 角

103.39

β 角

100.64

γ 角

89.97

组成

元素组成（原子分数）

组成信息

化学式

AcLa3Cd

2.00 · 20.0%

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1594

eV/atom

校正后总能量

-41.2231

原始总能量

-41.2231

电子结构

间接带隙

0.0000

直接带隙

0.0268

费米能级态密度

13.5437

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1382_spg12

分解产物

AcLa3Cd

计算时间

2023-07-07 14:58:13.289073

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: agm005834883).

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 agm005834883
data_agm005834883
_cell_length_a     3.85589
_cell_length_b     9.32950
_cell_length_c     10.45038
_cell_angle_alpha  103.39136
_cell_angle_beta   100.64013
_cell_angle_gamma  89.97327
_cell_volume       359.07546
_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 0.81688 0.07385 0.89452 1.00000
  Ac2 Ac 0.01373 0.15076 0.28081 1.00000
  La1 La 0.62058 0.94200 0.49763 1.00000
  La2 La 0.20965 0.28265 0.67770 1.00000
  La3 La 0.41820 0.40383 0.09485 1.00000
  La4 La 0.22703 0.73124 0.71198 1.00000
  La5 La 0.41238 0.82080 0.08051 1.00000
  La6 La 0.60359 0.49338 0.46336 1.00000
  Cd1 Cd 0.01918 0.68547 0.29587 1.00000
  Cd2 Cd 0.81126 0.53917 0.87950 1.00000

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