Ac9(Ir2Pd)2

Alexandria ALEX

Alex-ID: agm005644913 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Ac9(Ir2Pd)2

Alex-ID

agm005644913

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

1,039.01

Å³

晶胞参数 a

7.5494

晶胞参数 b

7.5496

晶胞参数 c

21.0500

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ac9(Ir2Pd)2

18.00 · 60.0%

8.00 · 26.7%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0316

eV/atom

形成能

-0.6331

eV/atom

校正后总能量

-184.6046

原始总能量

-184.6046

电子结构

间接带隙

0.0000

直接带隙

0.0477

费米能级态密度

17.4369

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Ac8Ir4Pd AcPd

计算时间

2023-06-15 13:16:02.816687

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: agm005644913).

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 agm005644913
data_agm005644913
_cell_length_a     7.54945
_cell_length_b     7.54957
_cell_length_c     21.04998
_cell_angle_alpha  90.00215
_cell_angle_beta   90.00194
_cell_angle_gamma  60.00011
_cell_volume       1039.01149
_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 0.00019 0.33535 0.75001 1.00000
  Ac2 Ac 0.33573 0.66436 0.75000 1.00000
  Ac3 Ac 0.66475 0.99983 0.75000 1.00000
  Ac4 Ac 0.99981 0.66465 0.24999 1.00000
  Ac5 Ac 0.66427 0.33564 0.25000 1.00000
  Ac6 Ac 0.33525 0.00017 0.25000 1.00000
  Ac7 Ac 0.65902 0.98701 0.41818 1.00000
  Ac8 Ac 0.98693 0.35402 0.41816 1.00000
  Ac9 Ac 0.35385 0.65915 0.41819 1.00000
  Ac10 Ac 0.64597 0.01304 0.08183 1.00000
  Ac11 Ac 0.34087 0.64615 0.08181 1.00000
  Ac12 Ac 0.01294 0.34097 0.08181 1.00000
  Ac13 Ac 0.34098 0.01299 0.58182 1.00000
  Ac14 Ac 0.01307 0.64598 0.58184 1.00000
  Ac15 Ac 0.64615 0.34085 0.58181 1.00000
  Ac16 Ac 0.35403 0.98696 0.91817 1.00000
  Ac17 Ac 0.65913 0.35385 0.91819 1.00000
  Ac18 Ac 0.98706 0.65903 0.91819 1.00000
  Ir1 Ir 0.33335 0.33333 0.99396 1.00000
  Ir2 Ir 0.33332 0.33334 0.49395 1.00000
  Ir3 Ir 0.66665 0.66667 0.00604 1.00000
  Ir4 Ir 0.33316 0.33347 0.17253 1.00000
  Ir5 Ir 0.66668 0.66666 0.50605 1.00000
  Ir6 Ir 0.66649 0.66680 0.32745 1.00000
  Ir7 Ir 0.33351 0.33320 0.67255 1.00000
  Ir8 Ir 0.66684 0.66653 0.82747 1.00000
  Pd1 Pd 0.99980 0.00015 0.33647 1.00000
  Pd2 Pd 0.99982 0.00013 0.16351 1.00000
  Pd3 Pd 0.00020 0.99985 0.66353 1.00000
  Pd4 Pd 0.00018 0.99987 0.83649 1.00000

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