Ac16Os5Pd3

Alexandria ALEX

Alex-ID: agm005582385 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ac16Os5Pd3

Alex-ID

agm005582385

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

923.93

Å³

晶胞参数 a

8.7175

晶胞参数 b

8.7175

晶胞参数 c

14.0289

α 角

89.78

β 角

89.78

γ 角

60.07

组成

元素组成（原子分数）

组成信息

化学式

Ac16Os5Pd3

16.00 · 66.7%

5.00 · 20.8%

3.00 · 12.5%

能量与稳定性

凸包上方能量

0.0173

eV/atom

形成能

-0.2284

eV/atom

校正后总能量

-142.9445

原始总能量

-142.9445

电子结构

间接带隙

0.0000

直接带隙

0.0076

费米能级态密度

14.1569

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C16_2_spg8

分解产物

Ac3Os Os AcPd

计算时间

2023-06-08 19:39:04.322534

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: agm005582385).

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 agm005582385
data_agm005582385
_cell_length_a     8.71747
_cell_length_b     8.71747
_cell_length_c     14.02894
_cell_angle_alpha  89.77988
_cell_angle_beta   89.77988
_cell_angle_gamma  60.07018
_cell_volume       923.93043
_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 0.33675 0.83944 0.40579 1.00000
  Ac2 Ac 0.51371 0.51371 0.66074 1.00000
  Ac3 Ac 0.65926 0.65926 0.89854 1.00000
  Ac4 Ac 0.00585 0.00585 0.67399 1.00000
  Ac5 Ac 0.00408 0.00408 0.17200 1.00000
  Ac6 Ac 0.83944 0.33675 0.40579 1.00000
  Ac7 Ac 0.50561 0.97382 0.65801 1.00000
  Ac8 Ac 0.97382 0.50561 0.65801 1.00000
  Ac9 Ac 0.16763 0.16763 0.90022 1.00000
  Ac10 Ac 0.83313 0.83313 0.41443 1.00000
  Ac11 Ac 0.02656 0.47823 0.15480 1.00000
  Ac12 Ac 0.47823 0.02656 0.15480 1.00000
  Ac13 Ac 0.32369 0.32369 0.40122 1.00000
  Ac14 Ac 0.17520 0.66877 0.90657 1.00000
  Ac15 Ac 0.48641 0.48641 0.15425 1.00000
  Ac16 Ac 0.66877 0.17520 0.90657 1.00000
  Os1 Os 0.33242 0.83326 0.78561 1.00000
  Os2 Os 0.67032 0.67032 0.51724 1.00000
  Os3 Os 0.83326 0.33242 0.78561 1.00000
  Os4 Os 0.16419 0.16419 0.28504 1.00000
  Os5 Os 0.33870 0.33870 0.02194 1.00000
  Pd1 Pd 0.83331 0.83331 0.78729 1.00000
  Pd2 Pd 0.16399 0.66585 0.28800 1.00000
  Pd3 Pd 0.66585 0.16399 0.28800 1.00000

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