Ac(LaSm)3

Alexandria ALEX

Alex-ID: agm005877341 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ac(LaSm)3

Alex-ID

agm005877341

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

1,043.19

Å³

晶胞参数 a

13.5233

晶胞参数 b

13.4920

晶胞参数 c

13.4920

α 角

117.83

β 角

116.95

γ 角

116.95

组成

元素组成（原子分数）

组成信息

化学式

Ac(LaSm)3

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1146

eV/atom

形成能

0.1092

eV/atom

校正后总能量

-129.1878

原始总能量

-129.1878

电子结构

间接带隙

0.0000

直接带隙

0.0209

费米能级态密度

42.2634

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_792_spg160

分解产物

LaSm Ac

计算时间

2023-08-06 17:14:03.827606

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: agm005877341).

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 agm005877341
data_agm005877341
_cell_length_a     13.52327
_cell_length_b     13.49201
_cell_length_c     13.49200
_cell_angle_alpha  117.82993
_cell_angle_beta   116.94672
_cell_angle_gamma  116.94772
_cell_volume       1043.19307
_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 0.04793 0.85062 0.01830 1.00000
  Ac2 Ac 0.46725 0.46591 0.46592 1.00000
  Ac3 Ac 0.90173 0.06300 0.06298 1.00000
  Ac4 Ac 0.04789 0.01830 0.85062 1.00000
  La1 La 0.53557 0.79724 0.54746 1.00000
  La2 La 0.45253 0.20086 0.99084 1.00000
  La3 La 0.98236 0.42483 0.17449 1.00000
  La4 La 0.17456 0.00096 0.42828 1.00000
  La5 La 0.74997 0.75148 0.21118 1.00000
  La6 La 0.74998 0.21118 0.75147 1.00000
  La7 La 0.17452 0.42830 0.00094 1.00000
  La8 La 0.45251 0.99081 0.20086 1.00000
  La9 La 0.53562 0.54752 0.79729 1.00000
  La10 La 0.98237 0.17450 0.42483 1.00000
  La11 La 0.19536 0.74491 0.74493 1.00000
  La12 La 0.70994 0.44682 0.44686 1.00000
  Sm1 Sm 0.21735 0.76349 0.22853 1.00000
  Sm2 Sm 0.70498 0.43736 0.96035 1.00000
  Sm3 Sm 0.57714 0.58093 0.29791 1.00000
  Sm4 Sm 0.42154 0.95925 0.68852 1.00000
  Sm5 Sm 0.57717 0.29790 0.58093 1.00000
  Sm6 Sm 0.42152 0.68853 0.95925 1.00000
  Sm7 Sm 0.96326 0.70754 0.43552 1.00000
  Sm8 Sm 0.32324 0.61747 0.61747 1.00000
  Sm9 Sm 0.74819 0.20588 0.20590 1.00000
  Sm10 Sm 0.21734 0.22854 0.76349 1.00000
  Sm11 Sm 0.70495 0.96037 0.43735 1.00000
  Sm12 Sm 0.96323 0.43551 0.70754 1.00000

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